Vamidothion_CONF102_gas

Title:	Vamidothion_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389915
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_CONF102_gas
S	2.504212	-0.974314	-1.467020
S	-1.916272	-1.074185	-1.152768
P	-2.060723	-0.030873	0.647951
O	-2.813357	-0.957741	1.692859
O	-3.176625	1.065505	0.322444
O	4.023258	1.586932	0.014301
O	-0.765621	0.450383	1.165278
N	1.861716	1.738457	0.687126
C	2.789531	-0.450513	0.263190
C	0.762045	-0.531533	-1.680415
C	-0.153443	-1.581224	-1.079694
C	4.035981	-1.163177	0.761493
C	2.968775	1.064474	0.307837
C	1.807173	3.173158	0.779151
C	-4.066625	-1.574703	1.427827
C	-2.856958	2.174691	-0.512878
H	1.927017	-0.759435	0.860366
H	0.589993	-0.447906	-2.754200
H	0.577563	0.452768	-1.251897
H	0.109109	-1.809988	-0.048999
H	-0.096222	-2.512661	-1.641780
H	4.245493	-0.879640	1.792953
H	3.903047	-2.243286	0.724613
H	4.904876	-0.895587	0.163393
H	1.027878	1.226364	0.941799
H	1.554097	3.491535	1.791539
H	1.061753	3.586280	0.096395
H	2.776555	3.587667	0.518242
H	-4.866514	-0.836626	1.367604
H	-4.037510	-2.153241	0.501905
H	-4.266222	-2.249201	2.256488
H	-2.467703	1.846055	-1.478793
H	-3.779159	2.726787	-0.673298
H	-2.125861	2.826257	-0.034204

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	1.830137
S1	C10	1.810176
S2	C11	1.835754
S2	P3	2.086134
P3	O7	1.475305
P3	O5	1.597885
P3	O4	1.586624
O4	C15	1.421817
O5	C16	1.424866
O6	C13	1.212873
N8	C13	1.350442
N8	C14	1.438684
N8	H25	1.011130
C9	C13	1.526207
C9	C12	1.519814
C9	H17	1.093610
C10	H18	1.090692
C10	H19	1.089270
C10	C11	1.516850
C11	H21	1.089399
C11	H20	1.087933
C12	H23	1.088883
C12	H22	1.090045
C12	H24	1.088258
C14	H26	1.091027
C14	H28	1.086091
C14	H27	1.092006
C15	H29	1.090049
C15	H30	1.092193
C15	H31	1.086952
C16	H34	1.090032
C16	H32	1.092022
C16	H33	1.086738

Total SCF energy

	Value	Units
Total Energy	-1809.31534353	Eh
Nuclear Repulsion	1675.81318667	Eh
Electronic Energy	-3485.12853019	Eh
One Electron Energy	-5823.73162075	Eh
Two Electron Energy	2338.60309055	Eh
Potential Energy	-3613.58991359	Eh
Kinetic Energy	1804.27457006	Eh
Virial Ratio	2.00279380
Dispersion correction	-0.016528688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.66087	-5.53525	-2.87439
y	4.19986	-4.60310	-0.40324
z	2.30951	-2.32195	-0.01244
μ [Debye]			7.37772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31534353	Eh
Final Single Point Energy	-1809.33187222
Nuclear Repulsion	1675.81318667	Eh
Dispersion correction	-0.016528688	Eh

Report data

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