Vamidothion_CONF6_gas

Title:	Vamidothion_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389900
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_CONF6_gas
S	1.395340	-1.545259	0.220067
S	-1.509036	-0.711503	-1.275151
P	-2.016420	0.387776	0.430590
O	-2.828335	-0.697670	1.275944
O	-3.176508	1.387393	0.006073
O	4.006526	1.230434	-0.138436
O	-0.905786	1.086295	1.099762
N	1.967769	1.448842	0.790854
C	2.981383	-0.769520	0.690268
C	1.229467	-1.027523	-1.513894
C	0.116978	-0.018058	-1.738177
C	4.174808	-1.506526	0.109705
C	3.032637	0.735153	0.393658
C	1.908173	2.877619	0.611220
C	-2.141635	-1.785315	1.892468
C	-4.352768	0.969398	-0.672031
H	2.986929	-0.884555	1.779765
H	1.054589	-1.920517	-2.114391
H	2.175856	-0.600344	-1.853628
H	0.049971	0.235051	-2.797067
H	0.295702	0.899607	-1.183727
H	4.198994	-1.444768	-0.977785
H	5.108092	-1.083114	0.477474
H	4.134971	-2.557668	0.389215
H	1.130306	0.988810	1.119805
H	0.906590	3.208246	0.871530
H	2.115004	3.165598	-0.420122
H	2.625146	3.395943	1.249399
H	-1.652854	-2.416004	1.148501
H	-1.392217	-1.428269	2.598449
H	-2.889579	-2.368554	2.423473
H	-4.112746	0.461757	-1.608761
H	-4.958959	0.309451	-0.050949
H	-4.922736	1.867445	-0.896121

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	1.817192
S1	C9	1.827127
S2	C11	1.827342
S2	P3	2.091747
P3	O5	1.589104
P3	O7	1.472830
P3	O4	1.597505
O4	C15	1.426405
O5	C16	1.420610
O6	C13	1.215272
N8	C14	1.441258
N8	H25	1.010536
N8	C13	1.342036
C9	H17	1.095567
C9	C12	1.518056
C9	C13	1.534485
C10	H18	1.090237
C10	H19	1.092499
C10	C11	1.518866
C11	H20	1.090781
C11	H21	1.086953
C12	H24	1.088399
C12	H22	1.089511
C12	H23	1.088830
C14	H28	1.090863
C14	H27	1.090586
C14	H26	1.086390
C15	H30	1.089733
C15	H31	1.086993
C15	H29	1.090946
C16	H33	1.090294
C16	H32	1.092141
C16	H34	1.087000

Total SCF energy

	Value	Units
Total Energy	-1809.31181315	Eh
Nuclear Repulsion	1716.90020131	Eh
Electronic Energy	-3526.21201446	Eh
One Electron Energy	-5906.32530179	Eh
Two Electron Energy	2380.11328733	Eh
Potential Energy	-3613.59508530	Eh
Kinetic Energy	1804.28327215	Eh
Virial Ratio	2.00278700
Dispersion correction	-0.017432450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.90312	-9.59019	-1.68707
y	-0.47778	-0.39257	-0.87035
z	-1.50278	1.14850	-0.35428
μ [Debye]			4.90852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31181315	Eh
Final Single Point Energy	-1809.3292456
Nuclear Repulsion	1716.90020131	Eh
Dispersion correction	-0.017432450	Eh

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