Fosthiazate_CONF163_gas

Title:	Fosthiazate_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383367
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF163_gas
S	1.089935	0.384243	1.216297
S	-3.739419	0.453451	-0.354104
P	0.318027	-0.747465	-0.332119
O	0.452583	-2.247308	0.221553
O	0.884305	-0.462053	-1.662767
O	-1.377463	1.634483	-0.458951
N	-1.387589	-0.645362	-0.207046
C	-2.296629	-1.773127	-0.363696
C	1.816563	1.822065	0.312078
C	-3.650625	-1.287628	0.135041
C	1.651126	3.029987	1.230853
C	-1.964978	0.596790	-0.350430
C	3.251749	1.513993	-0.069239
C	2.155642	4.322968	0.603271
C	1.741063	-2.880209	0.234302
C	2.057068	-3.555927	-1.080709
H	-1.956277	-2.625335	0.218048
H	-2.358165	-2.071165	-1.413585
H	1.213250	1.971119	-0.582663
H	-4.465358	-1.848026	-0.318447
H	-3.729255	-1.367142	1.219104
H	0.592290	3.135440	1.471510
H	2.173084	2.852138	2.176086
H	3.867733	1.332605	0.813044
H	3.688901	2.347250	-0.621352
H	3.299659	0.638049	-0.713600
H	3.233631	4.313211	0.444777
H	1.676962	4.508568	-0.359256
H	1.931690	5.171693	1.249268
H	2.513329	-2.151206	0.496827
H	1.695463	-3.606037	1.045901
H	3.001920	-4.093304	-0.993153
H	1.286917	-4.279027	-1.348593
H	2.150255	-2.833132	-1.888939

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	P3	2.067413
S1	C9	1.847412
S2	C12	1.780225
S2	C10	1.810664
P3	N7	1.713241
P3	O5	1.474027
P3	O4	1.604427
O4	C15	1.435586
O6	C12	1.197396
N7	C12	1.377272
N7	C8	1.456965
C8	C10	1.522417
C8	H18	1.093106
C8	H17	1.086519
C9	C11	1.526628
C9	C13	1.516598
C9	H19	1.089388
C10	H21	1.089815
C10	H20	1.087882
C11	C14	1.523219
C11	H23	1.094320
C11	H22	1.090949
C13	H25	1.090985
C13	H26	1.088473
C13	H24	1.091220
C14	H27	1.089622
C14	H29	1.089863
C14	H28	1.090890
C15	H30	1.093965
C15	H31	1.089770
C15	C16	1.511856
C16	H32	1.090498
C16	H34	1.088279
C16	H33	1.089848

Total SCF energy

	Value	Units
Total Energy	-1772.18703428	Eh
Nuclear Repulsion	1678.85385321	Eh
Electronic Energy	-3451.04088750	Eh
One Electron Energy	-5777.52888451	Eh
Two Electron Energy	2326.48799701	Eh
Potential Energy	-3539.46436906	Eh
Kinetic Energy	1767.27733478	Eh
Virial Ratio	2.00277811
Dispersion correction	-0.016217660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.39180	-19.48136	-0.08956
y	1.91318	-3.42419	-1.51101
z	1.48948	-0.71890	0.77058
μ [Debye]			4.31729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18703428	Eh
Final Single Point Energy	-1772.20325194
Nuclear Repulsion	1678.85385321	Eh
Dispersion correction	-0.016217660	Eh

Report data

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