Vamidothion_CONF55_water

Title:	Vamidothion_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389865
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_CONF55_water
S	1.225284	-1.021263	0.002137
S	-1.849908	-0.477968	-1.490887
P	-2.233511	0.198555	0.438701
O	-1.850752	-0.909540	1.508318
O	-3.829741	0.119611	0.480662
O	3.408462	2.190050	0.104059
O	-1.630873	1.510139	0.776569
N	4.090374	0.031424	0.076969
C	1.800361	0.546571	0.718085
C	0.940510	-0.538918	-1.716061
C	-0.277102	0.336617	-1.928752
C	1.786522	0.400149	2.237343
C	3.179231	0.990108	0.245792
C	5.472183	0.261015	-0.270119
C	-2.070609	-2.308083	1.312562
C	-4.630017	1.065917	-0.237055
H	1.103547	1.336920	0.439152
H	0.844384	-1.469041	-2.277310
H	1.819938	-0.023654	-2.108875
H	-0.369826	0.567030	-2.991016
H	-0.203709	1.288711	-1.406386
H	2.404311	-0.433353	2.572360
H	2.163023	1.308980	2.706721
H	0.769397	0.237052	2.591094
H	3.792029	-0.925870	0.193230
H	5.742905	-0.308701	-1.157997
H	6.133275	-0.038864	0.542960
H	5.639584	1.313553	-0.475971
H	-3.131245	-2.532199	1.197529
H	-1.523635	-2.672199	0.443237
H	-1.697056	-2.810105	2.201038
H	-5.664967	0.865104	0.026540
H	-4.381976	2.088409	0.046346
H	-4.507992	0.949536	-1.314372

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	1.807196
S1	C9	1.816975
S2	P3	2.080419
S2	C11	1.824553
P3	O5	1.598732
P3	O4	1.586966
P3	O7	1.482424
O4	C15	1.429189
O5	C16	1.432150
O6	C13	1.229836
N8	C14	1.443114
N8	H25	1.009425
N8	C13	1.333326
C9	H17	1.089956
C9	C12	1.526360
C9	C13	1.523505
C10	H18	1.090582
C10	H19	1.092334
C10	C11	1.514720
C11	H21	1.088456
C11	H20	1.090914
C12	H23	1.089974
C12	H22	1.090241
C12	H24	1.089167
C14	H28	1.085465
C14	H26	1.089125
C14	H27	1.089985
C15	H29	1.090142
C15	H31	1.086719
C15	H30	1.089719
C16	H33	1.089647
C16	H32	1.086706
C16	H34	1.090434

Solvation input


CPCM Dielectric	-0.04810876Eh
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	-1809.33140602	Eh
Nuclear Repulsion	1695.19610100	Eh
Electronic Energy	-3504.52750703	Eh
One Electron Energy	-5863.99084818	Eh
Two Electron Energy	2359.46334115	Eh
Potential Energy	-3613.55426851	Eh
Kinetic Energy	1804.22286249	Eh
Virial Ratio	2.00283144
Dispersion correction	-0.016630757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.96363	-11.15052	-0.18690
y	-1.98814	-0.94889	-2.93704
z	-0.18007	-1.34729	-1.52736
μ [Debye]			8.42787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33140602	Eh
Final Single Point Energy	-1809.34803678
CPCM Dielectric	-0.04810876	Eh
Nuclear Repulsion	1695.196101	Eh
Dispersion correction	-0.016630757	Eh

Report data

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