Vamidothion_CONF212_gas

Title:	Vamidothion_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389909
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_CONF212_gas
S	1.386711	-0.049660	-1.584331
S	-1.792527	-1.458064	-0.996484
P	-1.837964	-0.106165	0.592152
O	-3.192661	-0.436141	1.364163
O	-2.311465	1.276997	-0.021040
O	3.688090	1.875207	0.164688
O	-0.606681	-0.134772	1.416970
N	1.660150	1.701810	1.141129
C	2.486287	-0.188211	-0.125547
C	0.866962	-1.765019	-1.803624
C	-0.166980	-2.266943	-0.811131
C	3.810702	-0.842062	-0.464966
C	2.685263	1.237133	0.405409
C	1.685283	3.017334	1.725845
C	-3.274626	-1.615954	2.151461
C	-1.507067	2.012817	-0.941047
H	1.951664	-0.768317	0.631254
H	1.740511	-2.420695	-1.772883
H	0.474265	-1.824089	-2.820009
H	0.169897	-2.161948	0.218435
H	-0.353915	-3.328077	-0.985817
H	4.438928	-0.915410	0.423751
H	3.665809	-1.853065	-0.845884
H	4.350434	-0.265859	-1.212124
H	0.874434	1.091462	1.331659
H	1.960278	3.771732	0.989850
H	2.393466	3.088093	2.553818
H	0.692535	3.248994	2.104873
H	-4.274289	-1.640146	2.577482
H	-3.130596	-2.509752	1.539705
H	-2.541423	-1.610605	2.958561
H	-2.048478	2.930971	-1.153365
H	-0.530748	2.251293	-0.520470
H	-1.359320	1.453536	-1.864417

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	1.805737
S1	C9	1.832025
S2	P3	2.086495
S2	C11	1.825115
P3	O5	1.585353
P3	O7	1.482296
P3	O4	1.593766
O4	C15	1.420745
O5	C16	1.426499
O6	C13	1.212744
N8	C14	1.439836
N8	H25	1.013003
N8	C13	1.344643
C9	C12	1.515520
C9	H17	1.093203
C9	C13	1.533985
C10	H18	1.092677
C10	H19	1.091210
C10	C11	1.518554
C11	H20	1.088355
C11	H21	1.091543
C12	H22	1.090810
C12	H23	1.090055
C12	H24	1.086998
C14	H28	1.087602
C14	H27	1.091819
C14	H26	1.089232
C15	H30	1.092641
C15	H31	1.090425
C15	H29	1.086925
C16	H34	1.089604
C16	H32	1.086836
C16	H33	1.089474

Total SCF energy

	Value	Units
Total Energy	-1809.31443111	Eh
Nuclear Repulsion	1727.46794530	Eh
Electronic Energy	-3536.78237641	Eh
One Electron Energy	-5927.24232159	Eh
Two Electron Energy	2390.45994518	Eh
Potential Energy	-3613.60073676	Eh
Kinetic Energy	1804.28630565	Eh
Virial Ratio	2.00278677
Dispersion correction	-0.017983822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.45453	-10.86238	-1.40784
y	-1.58085	0.15710	-1.42375
z	3.25866	-3.06526	0.19340
μ [Debye]			5.11306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31443111	Eh
Final Single Point Energy	-1809.33241493
Nuclear Repulsion	1727.4679453	Eh
Dispersion correction	-0.017983822	Eh

Report data

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