Dicloromezotiaz_CONF15_gas

Title:	Dicloromezotiaz_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352983
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H12Cl3N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Dicloromezotiaz_CONF15_gas
Cl	3.627162	-0.360881	3.669251
Cl	6.000503	-0.178625	-1.140163
Cl	-3.947590	-2.956224	2.287583
S	-3.542519	-0.647146	0.469571
O	0.169508	2.051460	0.928368
O	1.152790	-1.208085	-2.308109
N	-1.280692	1.565071	-0.734015
N	-0.732393	0.098510	-2.441014
N	-2.664680	-0.722665	2.870353
C	-1.552689	1.064120	-1.957736
C	0.889814	0.466491	-0.655923
C	-2.360302	1.897534	0.206267
C	-2.609407	1.527256	-2.784050
C	-0.006101	1.401212	-0.081696
C	0.558666	-0.304109	-1.767595
C	-0.987535	-0.545698	-3.599288
C	2.194008	0.228047	-0.008471
C	-2.861857	0.841399	-3.950485
C	-2.669044	0.719778	1.065847
C	-2.073991	-0.234132	-4.354403
C	-3.375428	2.793046	-2.517560
C	3.353293	0.150593	-0.778295
C	2.290020	0.066953	1.372848
C	-2.286799	0.477229	2.346118
C	3.523836	-0.161029	1.953910
C	4.571826	-0.083154	-0.168618
C	4.683672	-0.240329	1.201922
C	-3.314604	-1.403877	2.004350
H	-3.245802	2.217933	-0.327029
H	-2.036202	2.729675	0.824677
H	-0.261238	-1.300670	-3.858158
H	-3.666847	1.182283	-4.589571
H	-2.270672	-0.771673	-5.269131
H	-3.670971	3.238463	-3.466246
H	-2.774200	3.532313	-1.990906
H	-4.292947	2.630473	-1.949406
H	3.309160	0.273150	-1.850385
H	1.409403	0.112322	1.994951
H	-1.705507	1.162717	2.945420
H	5.641475	-0.419939	1.668052

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	C25	1.730032
Cl2	C26	1.730356
Cl3	C28	1.700198
S4	C19	1.728290
S4	C28	1.726306
O5	C14	1.214039
O6	C15	1.209261
N7	C14	1.441163
N7	C12	1.469769
N7	C10	1.349973
N8	C15	1.510771
N8	C16	1.349704
N8	C10	1.356040
N9	C24	1.362851
N9	C28	1.279223
C10	C13	1.419134
C11	C14	1.416370
C11	C17	1.475456
C11	C15	1.392587
C12	H30	1.086246
C12	H29	1.082206
C12	C19	1.490406
C13	C21	1.503339
C13	C18	1.376482
C16	H31	1.079122
C16	C20	1.359286
C17	C23	1.393991
C17	C22	1.393761
C18	C20	1.393072
C18	H32	1.082886
C19	C24	1.357953
C20	H33	1.079056
C21	H35	1.088740
C21	H34	1.088920
C21	H36	1.091362
C22	C26	1.382449
C22	H37	1.079974
C23	H38	1.079146
C23	C25	1.382719
C24	H39	1.080258
C25	C27	1.384556
C26	C27	1.384050
C27	H40	1.080242

Total SCF energy

	Value	Units
Total Energy	-2824.85958496	Eh
Nuclear Repulsion	3196.91407379	Eh
Electronic Energy	-6021.77365875	Eh
One Electron Energy	-10241.34328179	Eh
Two Electron Energy	4219.56962304	Eh
Potential Energy	-5642.86507943	Eh
Kinetic Energy	2818.00549447	Eh
Virial Ratio	2.00243225
Dispersion correction	-0.024062635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.33889	16.58753	-3.75136
y	18.40199	-17.17066	1.23132
z	-21.28606	18.27183	-3.01423
μ [Debye]			12.62596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.85958496	Eh
Final Single Point Energy	-2824.8836476
Nuclear Repulsion	3196.91407379	Eh
Dispersion correction	-0.024062635	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License