Vamidothion_CONF12_gas

Title:	Vamidothion_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389913
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_CONF12_gas
S	0.997582	0.399561	-1.702230
S	-1.425768	-1.613249	-0.552841
P	-1.909413	-0.083836	0.796585
O	-2.915512	-0.710278	1.856214
O	-2.900693	0.825951	-0.063934
O	4.303006	0.516511	0.347386
O	-0.760886	0.570968	1.447538
N	2.193620	0.724011	1.118866
C	2.638538	1.050895	-1.261847
C	1.201900	-1.379559	-1.390801
C	0.352785	-1.890105	-0.239829
C	2.588038	2.564463	-1.451124
C	3.120503	0.718575	0.149258
C	2.548364	0.506831	2.498658
C	-4.063128	-1.465576	1.496905
C	-2.423223	1.609418	-1.153504
H	3.376983	0.631444	-1.946741
H	2.254301	-1.584603	-1.182043
H	0.951378	-1.912108	-2.308603
H	0.635518	-1.425903	0.701398
H	0.476816	-2.968775	-0.134429
H	1.850460	3.023057	-0.792331
H	3.561957	2.995860	-1.222366
H	2.337681	2.822682	-2.479692
H	1.217420	0.877181	0.904620
H	1.631519	0.425367	3.075518
H	3.143506	1.327673	2.901062
H	3.124557	-0.409930	2.621796
H	-4.793854	-0.855558	0.965426
H	-3.795509	-2.326743	0.880460
H	-4.506282	-1.823830	2.422689
H	-3.262949	2.206399	-1.500286
H	-1.613095	2.268712	-0.842891
H	-2.068043	0.975331	-1.966430

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	1.817691
S1	C9	1.819591
S2	C11	1.826986
S2	P3	2.096179
P3	O5	1.597135
P3	O7	1.473643
P3	O4	1.589805
O4	C15	1.420071
O5	C16	1.424416
O6	C13	1.215894
N8	H25	1.011103
N8	C14	1.441123
N8	C13	1.341373
C9	C12	1.526193
C9	C13	1.527725
C9	H17	1.091018
C10	H18	1.092324
C10	H19	1.090289
C10	C11	1.518680
C11	H20	1.086890
C11	H21	1.090881
C12	H23	1.089473
C12	H24	1.089637
C12	H22	1.090109
C14	H28	1.089776
C14	H26	1.086282
C14	H27	1.090827
C15	H29	1.090207
C15	H30	1.092352
C15	H31	1.087110
C16	H34	1.090444
C16	H32	1.087099
C16	H33	1.089705

Total SCF energy

	Value	Units
Total Energy	-1809.31216018	Eh
Nuclear Repulsion	1719.57060805	Eh
Electronic Energy	-3528.88276822	Eh
One Electron Energy	-5911.51225903	Eh
Two Electron Energy	2382.62949080	Eh
Potential Energy	-3613.59196379	Eh
Kinetic Energy	1804.27980361	Eh
Virial Ratio	2.00278912
Dispersion correction	-0.017395690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.06983	-7.86231	-1.79248
y	3.40492	-3.98906	-0.58414
z	-1.01371	0.36861	-0.64510
μ [Debye]			5.06471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31216018	Eh
Final Single Point Energy	-1809.32955587
Nuclear Repulsion	1719.57060805	Eh
Dispersion correction	-0.017395690	Eh

Report data

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