Vamidothion_CONF56_gas

Title:	Vamidothion_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389901
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Vamidothion_CONF56_gas
S	1.214161	-1.004085	0.105406
S	-1.801457	-0.603482	-1.492151
P	-2.145722	0.103561	0.452110
O	-1.871154	-1.061213	1.494626
O	-3.749700	0.131180	0.467713
O	3.410772	2.234768	0.243721
O	-1.449769	1.361173	0.768209
N	4.022352	0.067488	0.002034
C	1.764435	0.601032	0.765786
C	0.990878	-0.600860	-1.642166
C	-0.244282	0.232193	-1.932134
C	1.731792	0.510334	2.288884
C	3.145968	1.051432	0.292589
C	5.390731	0.307980	-0.369528
C	-2.208749	-2.418541	1.266641
C	-4.438007	1.173798	-0.211872
H	1.050574	1.367064	0.464258
H	0.932242	-1.556362	-2.165359
H	1.878353	-0.084325	-2.016939
H	-0.315392	0.419810	-3.004981
H	-0.213542	1.201563	-1.437524
H	2.391260	-0.273296	2.664017
H	2.051525	1.459248	2.717154
H	0.717610	0.309099	2.628753
H	3.692555	-0.882241	0.066950
H	5.644167	-0.228445	-1.284781
H	6.083678	-0.005051	0.414205
H	5.530624	1.371373	-0.542598
H	-1.927705	-2.966719	2.162362
H	-3.279150	-2.545408	1.097147
H	-1.656235	-2.820768	0.416416
H	-4.178978	2.150263	0.197963
H	-4.215943	1.165653	-1.281218
H	-5.501409	0.996947	-0.070792

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	C10	1.807333
S1	C9	1.820798
S2	C11	1.821190
S2	P3	2.097279
P3	O5	1.604292
P3	O4	1.587112
P3	O7	1.471685
O4	C15	1.417140
O5	C16	1.422201
O6	C13	1.213587
N8	C14	1.438178
N8	H25	1.007455
N8	C13	1.349302
C9	H17	1.089643
C9	C12	1.526145
C9	C13	1.528204
C10	H18	1.090941
C10	H19	1.093103
C10	C11	1.517788
C11	H20	1.091447
C11	H21	1.088697
C12	H23	1.089074
C12	H22	1.090733
C12	H24	1.088380
C14	H28	1.086429
C14	H26	1.090720
C14	H27	1.091971
C15	H30	1.091138
C15	H29	1.087107
C15	H31	1.090844
C16	H34	1.087200
C16	H33	1.092190
C16	H32	1.090204

Total SCF energy

	Value	Units
Total Energy	-1809.30996495	Eh
Nuclear Repulsion	1705.17456763	Eh
Electronic Energy	-3514.48453259	Eh
One Electron Energy	-5883.18121666	Eh
Two Electron Energy	2368.69668408	Eh
Potential Energy	-3613.60405148	Eh
Kinetic Energy	1804.29408653	Eh
Virial Ratio	2.00277997
Dispersion correction	-0.016658353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.33294	-10.80552	-0.47259
y	-1.12892	-0.55575	-1.68468
z	-0.67766	-0.24384	-0.92150
μ [Debye]			5.02649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.30996495	Eh
Final Single Point Energy	-1809.3266233
Nuclear Repulsion	1705.17456763	Eh
Dispersion correction	-0.016658353	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License