From owner-chemistry@ccl.net Mon Jul 20 01:36:00 2020 From: "Partha Sengupta anapspsmo:_:gmail.com" To: CCL Subject: CCL: Charge deomposition Message-Id: <-54142-200720013000-8743-lomUNa5SpcVjqW+miZTAKg(a)server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary="000000000000f6e1cb05aad8cbb1" Date: Mon, 20 Jul 2020 10:59:42 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo.:.gmail.com] --000000000000f6e1cb05aad8cbb1 Content-Type: text/plain; charset="UTF-8" Sir, I have to calculate charge decomposition of C6H5Cl using *Multiwfn*. For the total molecule charge is 0 with multiplicity 1. Now what will be the charge and multiplicity for "C6H5" fragment and "Cl" fragment. Waiting for response. Partha. -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --000000000000f6e1cb05aad8cbb1 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Sir, I have to calculate charge decomposition of C6H5Cl us= ing Multiwfn. For the total molecule charge is 0 with multiplicity 1= . Now what will be the charge and multiplicity for "C6H5" fragmen= t and "Cl" fragment.=C2=A0
Waiting for response.
Pa= rtha.


--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivek= ananda Mahavidyalaya, Burdwan
--000000000000f6e1cb05aad8cbb1-- From owner-chemistry@ccl.net Mon Jul 20 14:31:01 2020 From: "Velu Arjuanan varjunftir%yahoo.com" To: CCL Subject: CCL: Charge deomposition Message-Id: <-54143-200720025010-7009-0tFv51qqBqFNbwGKri6+Tg.@.server.ccl.net> X-Original-From: Velu Arjuanan Content-Type: multipart/alternative; boundary="----=_Part_4139928_1178400383.1595227801340" Date: Mon, 20 Jul 2020 06:50:01 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Velu Arjuanan [varjunftir|-|yahoo.com] ------=_Part_4139928_1178400383.1595227801340 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The charge for cationic and anionic fragments is +1 and -1, respectively. T= he spin multiplicity for both ion is 2 (doublet) Sent from Yahoo Mail on Android=20 =20 On Mon, 20 Jul 2020 at 12:15 PM, Partha Sengupta anapspsmo:_:gmail.com wrote: Sir, I have to calculate charge decompositi= on of C6H5Cl using Multiwfn. For the total molecule charge is 0 with multip= licity 1. Now what will be the charge and multiplicity for "C6H5" fragment = and "Cl" fragment.=C2=A0Waiting for response.Partha. --=20 Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan =20 ------=_Part_4139928_1178400383.1595227801340 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The charge for cationic and anionic fragments is +1 and -1, respectively. T= he spin multiplicity for both ion is 2 (doublet)


On Mon, 20 Jul 20= 20 at 12:15 PM, Partha Sengupta anapspsmo:_:gmail.com
<owner-c= hemistry:+:ccl.net> wrote:
Sir, I have to calculate charge decomposition of = C6H5Cl using Multiwfn. For the total molecule charge is 0 with multi= plicity 1. Now what will be the charge and multiplicity for "C6H5" fragment= and "Cl" fragment. 
Waiting for response.
Partha.
=


--
Dr. Partha Sarat= hi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan
------=_Part_4139928_1178400383.1595227801340-- From owner-chemistry@ccl.net Mon Jul 20 15:35:00 2020 From: "Nike Dattani ndattani- -gmail.com" To: CCL Subject: CCL: Charge deomposition Message-Id: <-54144-200720151114-25474-MiOsvGuBgTtLtFJLuSmeFw]*[server.ccl.net> X-Original-From: Nike Dattani Content-Type: multipart/alternative; boundary="000000000000e17e1605aae44400" Date: Mon, 20 Jul 2020 15:10:56 -0400 MIME-Version: 1.0 Sent to CCL by: Nike Dattani [ndattani],[gmail.com] --000000000000e17e1605aae44400 Content-Type: text/plain; charset="UTF-8" For charges of fragments, there's several ways described here: https://materials.stackexchange.com/a/1444/5 And lots of help for Multiwfn here: https://materials.stackexchange.com/search?q=multiwfn On Mon, Jul 20, 2020 at 2:38 AM Partha Sengupta anapspsmo:_:gmail.com < owner-chemistry~~ccl.net> wrote: > Sir, I have to calculate charge decomposition of C6H5Cl using *Multiwfn*. > For the total molecule charge is 0 with multiplicity 1. Now what will be > the charge and multiplicity for "C6H5" fragment and "Cl" fragment. > Waiting for response. > Partha. > --000000000000e17e1605aae44400 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
For charges of fragments, there's several ways de= scribed=C2=A0here:=C2=A0https://materials.stackexchange.com/a/1444/5

On Mon, Jul 20, 2020 at 2:38 AM Partha Sengupta anapspsm= o:_:gmail.com <owner-chemistry~~ccl.net> wrote:
Sir, I have to c= alculate charge decomposition of C6H5Cl using Multiwfn. For the tota= l molecule charge is 0 with multiplicity 1. Now what will be the charge and= multiplicity for "C6H5" fragment and "Cl" fragment.=C2= =A0
Waiting for response.
Partha.
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