thiophanate_CONF193_water

Title:	thiophanate_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396475
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_CONF193_water
S	-0.645879	-0.861413	-2.625403
S	0.645835	-0.860599	2.625835
O	1.704274	2.761587	-0.647569
O	-1.706717	2.761675	0.649915
O	2.584015	0.836960	0.108071
O	-2.582189	0.836975	-0.110672
N	1.172039	-1.302935	-0.747270
N	-1.170030	-1.303221	0.746045
N	0.986979	0.871016	-1.534634
N	-0.987360	0.870802	1.534237
C	0.580451	-2.538812	-0.393360
C	-0.576956	-2.538967	0.393878
C	1.163579	-3.736550	-0.763127
C	-1.157726	-3.736913	0.766616
C	0.585698	-4.938848	-0.373082
C	-0.577367	-4.939055	0.379743
C	0.567428	-0.440947	-1.570576
C	-0.566923	-0.440856	1.570081
C	1.830190	1.451775	-0.613572
C	-1.830364	1.451694	0.613102
C	2.468486	3.538872	0.298724
C	-2.471001	3.539871	-0.295510
C	1.848104	3.525492	1.675723
C	-1.848696	3.531062	-1.671647
H	2.063777	-3.729556	-1.363231
H	-2.057821	-3.730190	1.366874
H	1.903687	-0.947248	-0.136508
H	-1.900411	-0.947920	0.133534
H	1.043707	-5.873410	-0.667513
H	-1.033331	-5.873780	0.676806
H	0.447541	1.493049	-2.123988
H	-0.449100	1.492817	2.124676
H	2.460325	4.543432	-0.118003
H	3.501606	3.191106	0.315175
H	-2.465266	4.543415	0.123717
H	-3.503479	3.190295	-0.314319
H	2.423050	4.190655	2.320536
H	0.822227	3.891828	1.653404
H	1.857905	2.535888	2.131955
H	-2.424057	4.196667	-2.315646
H	-0.823570	3.899356	-1.647014
H	-1.855983	2.542526	-2.130253

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	1.661796
S2	C18	1.661801
O3	C19	1.316290
O3	C21	1.443490
O4	C22	1.443450
O4	C20	1.316318
O5	C19	1.211205
O6	C20	1.211185
N7	C11	1.415140
N7	C17	1.336567
N7	H27	1.017277
N8	C18	1.336580
N8	H28	1.017283
N8	C12	1.415213
N9	H31	1.012550
N9	C19	1.377186
N9	C17	1.377883
N10	H32	1.012544
N10	C20	1.377164
N10	C18	1.377860
C11	C13	1.382513
C11	C12	1.399762
C12	C14	1.382498
C13	H25	1.081910
C13	C15	1.389821
C14	H26	1.081908
C14	C16	1.389832
C15	H29	1.081604
C15	C16	1.385448
C16	H30	1.081601
C21	H34	1.090206
C21	H33	1.087598
C21	C23	1.510357
C22	H35	1.087605
C22	H36	1.090215
C22	C24	1.510329
C23	H39	1.089752
C23	H38	1.089552
C23	H37	1.090316
C24	H42	1.089760
C24	H41	1.089555
C24	H40	1.090323

Solvation input


CPCM Dielectric	-0.04604194Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.85279846	Eh
Nuclear Repulsion	2618.21380761	Eh
Electronic Energy	-4479.06660607	Eh
One Electron Energy	-7761.10982970	Eh
Two Electron Energy	3282.04322363	Eh
Potential Energy	-3715.95288126	Eh
Kinetic Energy	1855.10008280	Eh
Virial Ratio	2.00310103
Dispersion correction	-0.028688788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00095	-0.00025	0.00070
y	18.00914	-15.14203	2.86712
z	0.01819	-0.01544	0.00275
μ [Debye]			7.28763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85279846	Eh
Final Single Point Energy	-1860.88148725
CPCM Dielectric	-0.04604194	Eh
Nuclear Repulsion	2618.21380761	Eh
Dispersion correction	-0.028688788	Eh

Report data

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