thiophanate_CONF100_gas

Title:	thiophanate_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396610
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF100_gas
S	3.642755	-2.103606	-0.538671
S	0.182354	-0.370923	2.205988
O	2.601451	2.490173	-0.790510
O	-2.958645	2.760181	0.489097
O	0.680865	1.341556	-1.003820
O	-3.184387	0.828941	-0.635076
N	1.088755	-1.326725	-0.888038
N	-1.426400	-1.047475	0.197952
N	2.719932	0.294775	-0.925344
N	-1.717661	1.052454	1.114363
C	0.411933	-2.492639	-0.522935
C	-0.858786	-2.336417	0.046854
C	0.902263	-3.776433	-0.731356
C	-1.609352	-3.445192	0.397981
C	0.143426	-4.877386	-0.367904
C	-1.111114	-4.721587	0.196984
C	2.397234	-1.053902	-0.791802
C	-1.034098	-0.152119	1.115609
C	1.886724	1.380686	-0.907665
C	-2.670564	1.493381	0.232992
C	1.888380	3.711255	-0.566720
C	-3.984314	3.371946	-0.302849
C	1.493828	3.861024	0.887071
C	-4.131562	4.798128	0.168129
H	1.872663	-3.911908	-1.180359
H	-2.582961	-3.296902	0.846055
H	0.493089	-0.511274	-1.007235
H	-2.220517	-0.800988	-0.385068
H	0.542483	-5.868131	-0.538678
H	-1.698453	-5.583845	0.480996
H	3.710706	0.466422	-0.836853
H	-1.374476	1.703510	1.803875
H	1.018322	3.767252	-1.221965
H	2.585928	4.493304	-0.862488
H	-4.918936	2.819955	-0.184219
H	-3.708967	3.330804	-1.358230
H	0.818204	3.067848	1.205516
H	2.366640	3.845789	1.538678
H	0.985016	4.814572	1.030151
H	-3.207661	5.360750	0.038653
H	-4.907527	5.292588	-0.415275
H	-4.420690	4.847296	1.217257

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.648416
S2	C18	1.648198
O3	C21	1.431640
O3	C19	1.324961
O4	C20	1.324146
O4	C22	1.432980
O5	C19	1.210319
O6	C20	1.207906
N7	C17	1.340079
N7	H27	1.016851
N7	C11	1.396690
N8	C18	1.340768
N8	H28	1.015524
N8	C12	1.416470
N9	C17	1.393161
N9	H31	1.009419
N9	C19	1.368850
N10	C20	1.370859
N10	H32	1.008502
N10	C18	1.385011
C11	C13	1.389960
C11	C12	1.401353
C12	C14	1.384204
C13	H25	1.077791
C13	C15	1.385651
C14	H26	1.081977
C14	C16	1.384856
C15	C16	1.384645
C15	H29	1.081659
C16	H30	1.081258
C21	C23	1.513807
C21	H34	1.088877
C21	H33	1.090634
C22	C24	1.509138
C22	H36	1.091484
C22	H35	1.091918
C23	H38	1.089323
C23	H39	1.090236
C23	H37	1.089497
C24	H42	1.089349
C24	H41	1.089483
C24	H40	1.089450

Total SCF energy

	Value	Units
Total Energy	-1860.83377620	Eh
Nuclear Repulsion	2495.07771397	Eh
Electronic Energy	-4355.91149016	Eh
One Electron Energy	-7514.82250956	Eh
Two Electron Energy	3158.91101940	Eh
Potential Energy	-3716.01641617	Eh
Kinetic Energy	1855.18263997	Eh
Virial Ratio	2.00304613
Dispersion correction	-0.023051925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.70968	12.00127	-1.70841
y	22.62499	-20.29606	2.32893
z	-0.00187	-0.51929	-0.52115
μ [Debye]			7.46016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8337762	Eh
Final Single Point Energy	-1860.85682812
Nuclear Repulsion	2495.07771397	Eh
Dispersion correction	-0.023051925	Eh

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