Vamidothion_CONF27_gas

Title:	Vamidothion_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389907
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_CONF27_gas
S	2.386811	-1.581198	-0.833390
S	-1.833093	-0.295564	-1.459811
P	-2.068024	0.114342	0.573566
O	-2.406715	-1.247168	1.320339
O	-3.487652	0.848980	0.598117
O	3.969836	1.276265	-0.376943
O	-0.922532	0.814062	1.185936
N	1.912097	1.748695	0.450752
C	2.744877	-0.519330	0.616623
C	0.575166	-1.587467	-0.842667
C	-0.004607	-0.375146	-1.547757
C	3.999268	-1.048949	1.294007
C	2.947867	0.925886	0.173408
C	1.892643	3.138959	0.077308
C	-3.429014	-2.137285	0.891971
C	-3.600941	2.192031	0.134951
H	1.893375	-0.607846	1.297603
H	0.221679	-1.665304	0.186103
H	0.268553	-2.501900	-1.352574
H	0.222026	-0.409140	-2.613358
H	0.400190	0.555440	-1.160246
H	3.850625	-2.075304	1.624589
H	4.851190	-1.018700	0.617129
H	4.247704	-0.439312	2.163791
H	1.083989	1.378697	0.896096
H	1.844164	3.784520	0.955739
H	1.032418	3.360721	-0.556635
H	2.798482	3.374591	-0.473564
H	-3.318360	-2.392824	-0.163919
H	-3.326841	-3.042619	1.485026
H	-4.418553	-1.711409	1.057950
H	-3.351771	2.266056	-0.925370
H	-4.636648	2.489777	0.278151
H	-2.953906	2.860283	0.703384

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	1.832570
S1	C10	1.811680
S2	C11	1.832329
S2	P3	2.087543
P3	O7	1.475384
P3	O5	1.598637
P3	O4	1.589368
O4	C15	1.421585
O5	C16	1.425182
O6	C13	1.212465
N8	C13	1.351575
N8	C14	1.439678
N8	H25	1.010442
C9	C13	1.525219
C9	C12	1.520803
C9	H17	1.093903
C10	C11	1.517567
C10	H19	1.090965
C10	H18	1.090587
C11	H21	1.086285
C11	H20	1.089965
C12	H22	1.088478
C12	H24	1.090826
C12	H23	1.088508
C14	H26	1.091210
C14	H28	1.086060
C14	H27	1.091352
C15	H30	1.087099
C15	H31	1.090003
C15	H29	1.091993
C16	H32	1.091717
C16	H33	1.087128
C16	H34	1.090106

Total SCF energy

	Value	Units
Total Energy	-1809.31400993	Eh
Nuclear Repulsion	1682.83136762	Eh
Electronic Energy	-3492.14537755	Eh
One Electron Energy	-5837.81254641	Eh
Two Electron Energy	2345.66716886	Eh
Potential Energy	-3613.57790735	Eh
Kinetic Energy	1804.26389742	Eh
Virial Ratio	2.00279899
Dispersion correction	-0.016796566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.62043	-5.29412	-2.67369
y	3.58453	-3.76628	-0.18176
z	2.93203	-2.81458	0.11745
μ [Debye]			6.81821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31400993	Eh
Final Single Point Energy	-1809.33080649
Nuclear Repulsion	1682.83136762	Eh
Dispersion correction	-0.016796566	Eh

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