Vamidothion_CONF4_gas

Title:	Vamidothion_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389904
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_CONF4_gas
S	0.790243	0.750895	-1.526196
S	-1.496313	-1.616475	-0.664141
P	-1.790395	-0.129344	0.782514
O	-3.240127	-0.546928	1.321538
O	-2.127600	1.243232	0.065514
O	4.236082	0.303344	0.193241
O	-0.714505	-0.019585	1.785321
N	2.223104	0.397230	1.204797
C	2.468112	1.282621	-1.059713
C	1.014566	-1.039409	-1.733753
C	0.313752	-1.849077	-0.658995
C	2.424826	2.793140	-0.848081
C	3.055710	0.594585	0.171310
C	2.681177	-0.176325	2.444657
C	-3.386651	-1.680859	2.167238
C	-2.954082	1.353004	-1.083077
H	3.143325	1.057997	-1.886811
H	2.082983	-1.267508	-1.724810
H	0.637876	-1.314920	-2.718956
H	0.700471	-1.626983	0.333156
H	0.457518	-2.915650	-0.841160
H	1.736944	3.065831	-0.047979
H	3.417611	3.155308	-0.582267
H	2.111570	3.304753	-1.757590
H	1.239378	0.611481	1.125220
H	3.347802	0.498493	2.983332
H	3.219528	-1.108860	2.277189
H	1.812856	-0.378463	3.064799
H	-4.450923	-1.802477	2.352529
H	-3.004656	-2.585962	1.690294
H	-2.871072	-1.532285	3.116025
H	-3.973176	1.022801	-0.876952
H	-2.971126	2.404546	-1.357269
H	-2.548298	0.777212	-1.916205

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	C9	1.820874
S1	C10	1.816202
S2	C11	1.824956
S2	P3	2.095436
P3	O5	1.584854
P3	O7	1.474859
P3	O4	1.602076
O4	C15	1.422138
O5	C16	1.419290
O6	C13	1.215969
N8	C13	1.341744
N8	C14	1.440850
N8	H25	1.009927
C9	C13	1.527770
C9	C12	1.525886
C9	H17	1.091082
C10	H18	1.092531
C10	H19	1.090150
C10	C11	1.517171
C11	H21	1.091527
C11	H20	1.087769
C12	H22	1.089819
C12	H23	1.089699
C12	H24	1.089534
C14	H27	1.089720
C14	H26	1.090843
C14	H28	1.086010
C15	H30	1.092066
C15	H31	1.089997
C15	H29	1.087106
C16	H34	1.091008
C16	H33	1.086836
C16	H32	1.090905

Total SCF energy

	Value	Units
Total Energy	-1809.31236510	Eh
Nuclear Repulsion	1732.01731430	Eh
Electronic Energy	-3541.32967940	Eh
One Electron Energy	-5936.54477127	Eh
Two Electron Energy	2395.21509187	Eh
Potential Energy	-3613.60050016	Eh
Kinetic Energy	1804.28813506	Eh
Virial Ratio	2.00278461
Dispersion correction	-0.017351560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.71367	-7.48740	-1.77373
y	1.09242	-1.70864	-0.61622
z	1.29593	-1.73312	-0.43719
μ [Debye]			4.90046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.3123651	Eh
Final Single Point Energy	-1809.32971666
Nuclear Repulsion	1732.0173143	Eh
Dispersion correction	-0.017351560	Eh

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