Vamidothion_CONF5_gas

Title:	Vamidothion_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389903
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_CONF5_gas
S	1.225902	-0.093128	-1.699352
S	-1.762772	-1.566200	-0.817222
P	-1.559346	-0.135550	0.690655
O	-3.068415	-0.040322	1.216902
O	-1.371603	1.306819	0.066715
O	3.005300	2.175312	-0.331525
O	-0.528974	-0.467352	1.698701
N	1.731272	1.499386	1.410938
C	2.362482	-0.128126	-0.265899
C	0.820610	-1.844992	-1.851690
C	-0.133226	-2.381834	-0.799172
C	3.750108	-0.599508	-0.660363
C	2.398499	1.306177	0.259763
C	1.569909	2.819117	1.965124
C	-3.624549	-1.101414	1.984708
C	-1.987782	1.740591	-1.137671
H	1.930717	-0.789441	0.488312
H	1.735915	-2.442583	-1.845148
H	0.384075	-1.958136	-2.845366
H	0.278043	-2.318120	0.206966
H	-0.341774	-3.435584	-0.993931
H	3.722123	-1.601457	-1.089194
H	4.189984	0.075776	-1.390329
H	4.403895	-0.635720	0.213070
H	1.089692	0.781702	1.718567
H	0.877437	3.431773	1.383149
H	2.526581	3.335825	2.005772
H	1.182757	2.728287	2.977702
H	-3.635239	-2.036522	1.421224
H	-3.070402	-1.249872	2.911682
H	-4.647570	-0.819020	2.220477
H	-3.075546	1.682829	-1.075722
H	-1.695380	2.777458	-1.279829
H	-1.634418	1.152908	-1.984606

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	1.804576
S1	C9	1.829707
S2	C11	1.822362
S2	P3	2.088501
P3	O5	1.582712
P3	O7	1.479160
P3	O4	1.601029
O4	C15	1.422929
O5	C16	1.420697
O6	C13	1.213765
N8	H25	1.010609
N8	C14	1.440434
N8	C13	1.344517
C9	C12	1.517666
C9	H17	1.092059
C9	C13	1.528019
C10	H18	1.093134
C10	C11	1.518485
C10	H19	1.091218
C11	H20	1.088814
C11	H21	1.091702
C12	H24	1.091620
C12	H22	1.090221
C12	H23	1.087359
C14	H27	1.088054
C14	H28	1.087865
C14	H26	1.092502
C15	H31	1.087155
C15	H30	1.090137
C15	H29	1.091813
C16	H33	1.086647
C16	H32	1.091057
C16	H34	1.089741

Total SCF energy

	Value	Units
Total Energy	-1809.31331165	Eh
Nuclear Repulsion	1749.40822289	Eh
Electronic Energy	-3558.72153455	Eh
One Electron Energy	-5971.47375123	Eh
Two Electron Energy	2412.75221668	Eh
Potential Energy	-3613.60810949	Eh
Kinetic Energy	1804.29479783	Eh
Virial Ratio	2.00278143
Dispersion correction	-0.017843418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.71089	-7.36980	-1.65890
y	-1.43908	-0.02982	-1.46890
z	2.36391	-2.17733	0.18659
μ [Debye]			5.65196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31331165	Eh
Final Single Point Energy	-1809.33115507
Nuclear Repulsion	1749.40822289	Eh
Dispersion correction	-0.017843418	Eh

Report data

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