thiophanate_CONF159_gas

Title:	thiophanate_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396593
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_CONF159_gas
S	0.785945	-0.596253	2.283468
S	-3.369764	-1.999259	1.231077
O	2.893436	2.726237	-0.390726
O	-2.460191	2.565936	0.372135
O	2.730863	0.832121	-1.585685
O	-0.848389	1.340138	-0.601016
N	1.489089	-1.135371	-0.223819
N	-1.248689	-1.306432	-0.267739
N	2.080742	0.938020	0.610010
N	-2.652060	0.373072	0.437512
C	0.866368	-2.406504	-0.214954
C	-0.530605	-2.505309	-0.241873
C	1.647892	-3.548302	-0.249959
C	-1.119931	-3.761740	-0.293292
C	1.055017	-4.799343	-0.299659
C	-0.326530	-4.897861	-0.317150
C	1.473243	-0.289559	0.818360
C	-2.351367	-0.987434	0.424133
C	2.581314	1.449362	-0.558275
C	-1.887336	1.426174	0.016049
C	3.457168	3.410518	-1.516428
C	-1.806264	3.784310	-0.000346
C	3.714474	4.838389	-1.101483
C	-2.088043	4.173044	-1.434886
H	2.724828	-3.447595	-0.219918
H	-2.194557	-3.847389	-0.319816
H	1.988633	-0.842673	-1.057912
H	-0.735188	-0.512303	-0.640844
H	1.669258	-5.689029	-0.319355
H	-0.800394	-5.869280	-0.359025
H	2.016908	1.552754	1.407119
H	-3.490345	0.583833	0.958694
H	2.765001	3.364038	-2.359382
H	4.382147	2.917220	-1.822220
H	-0.733306	3.704689	0.182212
H	-2.211024	4.525295	0.687278
H	4.146209	5.385250	-1.939144
H	2.794159	5.344600	-0.811886
H	4.415599	4.894940	-0.269527
H	-1.651268	5.151878	-1.635550
H	-1.654354	3.465183	-2.138925
H	-3.158884	4.243690	-1.623503

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	1.647113
S2	C18	1.646840
O3	C19	1.325105
O3	C21	1.432913
O4	C22	1.432061
O4	C20	1.324393
O5	C19	1.207859
O6	C20	1.211438
N7	C17	1.342306
N7	C11	1.415500
N7	H27	1.015346
N8	C18	1.340278
N8	C12	1.397719
N8	H28	1.016628
N9	C19	1.370012
N9	C17	1.385430
N9	H31	1.008640
N10	H32	1.009343
N10	C18	1.393403
N10	C20	1.368012
C11	C13	1.384091
C11	C12	1.400721
C12	C14	1.388729
C13	C15	1.385307
C13	H25	1.082052
C14	H26	1.078360
C14	C16	1.385938
C15	H29	1.081305
C15	C16	1.385166
C16	H30	1.081645
C21	C23	1.509040
C21	H33	1.091708
C21	H34	1.091988
C22	H35	1.091286
C22	H36	1.088906
C22	C24	1.512752
C23	H39	1.089461
C23	H38	1.089539
C23	H37	1.089554
C24	H41	1.088496
C24	H42	1.089618
C24	H40	1.090484

Total SCF energy

	Value	Units
Total Energy	-1860.83370258	Eh
Nuclear Repulsion	2492.41571632	Eh
Electronic Energy	-4353.24941890	Eh
One Electron Energy	-7509.57650298	Eh
Two Electron Energy	3156.32708408	Eh
Potential Energy	-3716.01567355	Eh
Kinetic Energy	1855.18197097	Eh
Virial Ratio	2.00304646
Dispersion correction	-0.022575076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.00559	-7.84020	1.16538
y	23.74232	-21.32626	2.41605
z	-12.25214	10.81270	-1.43944
μ [Debye]			7.73785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83370258	Eh
Final Single Point Energy	-1860.85627765
Nuclear Repulsion	2492.41571632	Eh
Dispersion correction	-0.022575076	Eh

Report data

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