captafol_cis_CONF8_gas

Title:	captafol_cis_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400470
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H9Cl4NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
captafol_cis_CONF8_gas
Cl	-0.993244	-0.434737	1.847895
Cl	-3.128539	1.188061	0.732293
Cl	-3.292575	-2.048960	0.357710
Cl	-2.863822	-0.450809	-2.014211
S	-0.582676	1.309685	-0.517673
O	0.914090	-1.063986	-1.720115
O	1.521307	2.112100	1.488597
N	0.923063	0.633382	-0.173029
C	2.880017	-0.654470	-0.346437
C	3.029501	0.318937	0.829700
C	3.926884	-0.442510	-1.451404
C	4.298379	1.188926	0.789865
C	1.478804	-0.442142	-0.867088
C	1.772703	1.159802	0.817815
C	5.287338	-0.353245	-0.827463
C	5.458644	0.410434	0.245752
C	-1.727148	0.181778	0.367079
C	-2.151095	-1.011932	-0.504158
H	2.958651	-1.689455	-0.007512
H	3.027993	-0.240363	1.769267
H	3.708505	0.482926	-1.997391
H	3.860180	-1.250020	-2.178623
H	4.502196	1.583833	1.783487
H	4.124718	2.062202	0.151549
H	6.107675	-0.910770	-1.260540
H	6.426574	0.502778	0.721221
H	-1.272572	-1.602748	-0.752401

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.763951
Cl2	C17	1.763486
Cl3	C18	1.766698
Cl4	C18	1.761561
S5	N8	1.686243
S5	C17	1.834333
O6	C13	1.197183
O7	C14	1.191646
N8	C14	1.407401
N8	C13	1.395463
C9	C10	1.534003
C9	H19	1.091901
C9	C11	1.536818
C9	C13	1.509821
C10	C12	1.538999
C10	H20	1.093437
C10	C14	1.512196
C11	C15	1.499368
C11	H22	1.088747
C11	H21	1.096459
C12	H23	1.088475
C12	H24	1.095544
C12	C16	1.499441
C15	H25	1.082286
C15	C16	1.328285
C16	H26	1.082352
C17	C18	1.537442
C18	H27	1.087424

Total SCF energy

	Value	Units
Total Energy	-2830.77822850	Eh
Nuclear Repulsion	2157.86864697	Eh
Electronic Energy	-4988.64687547	Eh
One Electron Energy	-8194.64468014	Eh
Two Electron Energy	3205.99780467	Eh
Potential Energy	-5655.89330455	Eh
Kinetic Energy	2825.11507605	Eh
Virial Ratio	2.00200457
Dispersion correction	-0.015459306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.28402	-43.44996	1.83406
y	1.25051	-1.69281	-0.44230
z	-2.86301	2.94377	0.08075
μ [Debye]			4.79985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.7782285	Eh
Final Single Point Energy	-2830.79368781
Nuclear Repulsion	2157.86864697	Eh
Dispersion correction	-0.015459306	Eh

Report data

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