Vamidothion_CONF1_gas

Title:	Vamidothion_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389916
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_CONF1_gas
S	1.212684	-1.473994	0.272314
S	-1.573726	-0.472516	-1.436634
P	-1.891223	0.304646	0.483638
O	-1.932538	-0.884823	1.531241
O	-3.451666	0.663641	0.384563
O	3.791664	1.061210	-0.496249
O	-0.983140	1.397095	0.874270
N	1.987786	1.607663	0.761209
C	2.782689	-0.687123	0.788088
C	1.149938	-1.074306	-1.496706
C	0.144018	0.016942	-1.812078
C	3.985799	-1.530723	0.411468
C	2.905439	0.751257	0.275730
C	1.923182	2.995129	0.378719
C	-2.604114	-2.112797	1.295019
C	-3.872847	1.783450	-0.383996
H	2.687805	-0.654332	1.877974
H	0.897203	-1.988228	-2.034641
H	2.141783	-0.767815	-1.836458
H	0.143065	0.227671	-2.883071
H	0.370930	0.944976	-1.292154
H	3.891199	-2.526408	0.841115
H	4.086457	-1.632893	-0.667814
H	4.906316	-1.079858	0.781767
H	1.171342	1.237038	1.225824
H	0.985639	3.214636	-0.132695
H	2.752063	3.229863	-0.282510
H	1.987052	3.640686	1.255664
H	-2.224162	-2.603720	0.397221
H	-2.406060	-2.749515	2.153360
H	-3.681117	-1.968243	1.199737
H	-4.958577	1.812462	-0.334872
H	-3.470424	2.712691	0.020004
H	-3.568071	1.686214	-1.428120

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	1.814695
S1	C9	1.830329
S2	C11	1.825150
S2	P3	2.095765
P3	O7	1.473314
P3	O5	1.604268
P3	O4	1.585565
O4	C15	1.419414
O5	C16	1.421988
O6	C13	1.215491
N8	C14	1.440671
N8	H25	1.009857
N8	C13	1.345811
C9	H17	1.094500
C9	C12	1.516897
C9	C13	1.531834
C10	H19	1.092302
C10	C11	1.517286
C10	H18	1.090185
C11	H20	1.091528
C11	H21	1.087684
C12	H22	1.088547
C12	H24	1.089840
C12	H23	1.088770
C14	H26	1.090282
C14	H28	1.090805
C14	H27	1.085987
C15	H31	1.090830
C15	H30	1.086915
C15	H29	1.091517
C16	H33	1.090252
C16	H34	1.092034
C16	H32	1.087228

Total SCF energy

	Value	Units
Total Energy	-1809.31135815	Eh
Nuclear Repulsion	1732.13593602	Eh
Electronic Energy	-3541.44729417	Eh
One Electron Energy	-5937.00970532	Eh
Two Electron Energy	2395.56241115	Eh
Potential Energy	-3613.59052085	Eh
Kinetic Energy	1804.27916270	Eh
Virial Ratio	2.00278903
Dispersion correction	-0.017537019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07254	-8.58056	-1.50801
y	1.84638	-2.30246	-0.45608
z	-2.39476	2.07019	-0.32456
μ [Debye]			4.08863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31135815	Eh
Final Single Point Energy	-1809.32889517
Nuclear Repulsion	1732.13593602	Eh
Dispersion correction	-0.017537019	Eh

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