Vamidothion_CONF11_gas

Title:	Vamidothion_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389914
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_CONF11_gas
S	0.979805	0.442233	-1.700756
S	-1.416335	-1.617874	-0.558769
P	-1.898835	-0.103817	0.807982
O	-2.892884	-0.745574	1.869743
O	-2.902855	0.806231	-0.036934
O	4.293619	0.524104	0.331775
O	-0.750348	0.553281	1.456405
N	2.190058	0.716213	1.122459
C	2.617751	1.096468	-1.253130
C	1.197768	-1.340971	-1.426030
C	0.369058	-1.879281	-0.272789
C	2.554089	2.613654	-1.405213
C	3.109979	0.732006	0.146542
C	2.553612	0.461002	2.493382
C	-4.040235	-1.502052	1.512093
C	-2.440408	1.600832	-1.124921
H	3.355442	0.699724	-1.952244
H	2.254474	-1.544605	-1.238628
H	0.935287	-1.856521	-2.350233
H	0.658800	-1.428693	0.672861
H	0.505418	-2.958295	-0.187572
H	3.527333	3.046739	-1.176570
H	2.290908	2.894612	-2.424660
H	1.820352	3.050895	-0.727912
H	1.211915	0.871901	0.918698
H	1.640322	0.385943	3.077284
H	3.169907	1.260324	2.907549
H	3.111372	-0.470654	2.591481
H	-3.775035	-2.353089	0.880640
H	-4.471551	-1.875946	2.437298
H	-4.779946	-0.888550	0.997238
H	-1.626595	2.257540	-0.818707
H	-2.095636	0.974828	-1.948516
H	-3.285052	2.200469	-1.454812

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	1.817360
S1	C9	1.819687
S2	C11	1.826950
S2	P3	2.095992
P3	O5	1.596912
P3	O7	1.473517
P3	O4	1.589755
O4	C15	1.420066
O5	C16	1.424417
O6	C13	1.215952
N8	C13	1.341238
N8	C14	1.441088
N8	H25	1.011198
C9	C13	1.527810
C9	C12	1.526118
C9	H17	1.091034
C10	H18	1.092343
C10	H19	1.090339
C10	C11	1.518717
C11	H20	1.086846
C11	H21	1.090930
C12	H22	1.089516
C12	H23	1.089713
C12	H24	1.090085
C14	H28	1.090276
C14	H26	1.086588
C14	H27	1.090995
C15	H31	1.090244
C15	H29	1.092395
C15	H30	1.087122
C16	H33	1.090439
C16	H34	1.087114
C16	H32	1.089644

Total SCF energy

	Value	Units
Total Energy	-1809.31215495	Eh
Nuclear Repulsion	1720.65913864	Eh
Electronic Energy	-3529.97129358	Eh
One Electron Energy	-5913.68867491	Eh
Two Electron Energy	2383.71738133	Eh
Potential Energy	-3613.59332671	Eh
Kinetic Energy	1804.28117176	Eh
Virial Ratio	2.00278836
Dispersion correction	-0.017435806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.00345	-7.79960	-1.79615
y	3.42464	-4.00797	-0.58333
z	-0.98919	0.34759	-0.64160
μ [Debye]			5.06964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31215495	Eh
Final Single Point Energy	-1809.32959075
Nuclear Repulsion	1720.65913864	Eh
Dispersion correction	-0.017435806	Eh

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