Vamidothion_CONF102_water

Title:	Vamidothion_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389879
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_CONF102_water
S	2.528596	-0.941190	-1.484245
S	-1.879137	-1.132359	-1.118422
P	-2.015238	-0.131177	0.701756
O	-2.875242	-1.022378	1.693073
O	-3.000234	1.084260	0.405904
O	3.933228	1.670625	-0.023640
O	-0.701885	0.201814	1.306465
N	1.784468	1.729043	0.693710
C	2.784852	-0.417346	0.251755
C	0.767931	-0.569150	-1.706710
C	-0.114305	-1.636320	-1.089151
C	4.048388	-1.084895	0.766321
C	2.891972	1.097553	0.293384
C	1.627718	3.163706	0.723019
C	-4.185126	-1.511377	1.387538
C	-2.581672	2.179049	-0.420267
H	1.932951	-0.763570	0.839883
H	0.598543	-0.512943	-2.782422
H	0.552671	0.418989	-1.302291
H	0.168894	-1.878147	-0.067255
H	-0.069981	-2.559394	-1.665752
H	4.261861	-0.755145	1.783644
H	3.922931	-2.166162	0.785676
H	4.916091	-0.854128	0.149338
H	0.959020	1.176996	0.899107
H	1.351749	3.500844	1.721645
H	0.849922	3.482491	0.028804
H	2.555708	3.652506	0.442791
H	-4.916313	-0.704663	1.403983
H	-4.210272	-2.009130	0.416908
H	-4.434107	-2.236772	2.157195
H	-2.445440	1.857775	-1.453143
H	-3.372693	2.922607	-0.378411
H	-1.654860	2.619645	-0.051626

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	C9	1.831332
S1	C10	1.813242
S2	C11	1.835610
S2	P3	2.081811
P3	O7	1.483729
P3	O5	1.592179
P3	O4	1.586365
O4	C15	1.431177
O5	C16	1.433986
O6	C13	1.230093
N8	C13	1.336266
N8	C14	1.443498
N8	H25	1.014055
C9	C13	1.519252
C9	C12	1.518856
C9	H17	1.091559
C10	H18	1.090416
C10	H19	1.089179
C10	C11	1.516104
C11	H21	1.089265
C11	H20	1.087637
C12	H23	1.088693
C12	H22	1.090528
C12	H24	1.089417
C14	H26	1.089530
C14	H28	1.085642
C14	H27	1.090195
C15	H29	1.088895
C15	H30	1.091106
C15	H31	1.086536
C16	H34	1.090413
C16	H32	1.090233
C16	H33	1.086437

Solvation input


CPCM Dielectric	-0.04480999Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1809.33478269	Eh
Nuclear Repulsion	1681.16647361	Eh
Electronic Energy	-3490.50125630	Eh
One Electron Energy	-5834.52698531	Eh
Two Electron Energy	2344.02572901	Eh
Potential Energy	-3613.54123757	Eh
Kinetic Energy	1804.20645488	Eh
Virial Ratio	2.00284243
Dispersion correction	-0.017052823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38087	-6.45486	-4.07399
y	4.83413	-5.34802	-0.51389
z	1.82926	-2.11814	-0.28888
μ [Debye]			10.46310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33478269	Eh
Final Single Point Energy	-1809.35183551
CPCM Dielectric	-0.04480999	Eh
Nuclear Repulsion	1681.16647361	Eh
Dispersion correction	-0.017052823	Eh

Report data

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