Vamidothion_CONF214_water

Title:	Vamidothion_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389875
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_CONF214_water
S	1.404650	-0.111127	-1.692344
S	-1.773990	-1.391676	-0.979915
P	-1.859937	-0.114091	0.656667
O	-3.216230	-0.480687	1.410304
O	-2.353678	1.284508	0.086640
O	3.488865	2.001684	-0.247032
O	-0.636769	-0.122066	1.501424
N	1.776234	1.666530	1.181478
C	2.479099	-0.178824	-0.208339
C	0.856296	-1.829506	-1.806789
C	-0.179671	-2.264200	-0.789696
C	3.817008	-0.832191	-0.491177
C	2.632139	1.267064	0.239042
C	1.687991	3.046226	1.598237
C	-3.300164	-1.709012	2.142036
C	-1.504141	2.093202	-0.738131
H	1.946745	-0.741647	0.560211
H	1.718096	-2.495693	-1.728776
H	0.468482	-1.945519	-2.819992
H	0.174181	-2.163111	0.233909
H	-0.406556	-3.319526	-0.944961
H	4.429564	-0.853306	0.412237
H	3.681235	-1.864147	-0.812840
H	4.367656	-0.306447	-1.268948
H	0.998808	1.055905	1.404398
H	2.650503	3.414276	1.949015
H	0.983185	3.113359	2.421826
H	1.340975	3.701157	0.797281
H	-4.317971	-1.781690	2.514811
H	-3.096544	-2.566767	1.498659
H	-2.608431	-1.714933	2.983686
H	-1.220184	1.563372	-1.646296
H	-2.080450	2.976252	-0.999666
H	-0.606364	2.396605	-0.201187

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	1.807378
S1	C9	1.833383
S2	P3	2.077982
S2	C11	1.827385
P3	O5	1.588959
P3	O7	1.486546
P3	O4	1.594331
O4	C15	1.432222
O5	C16	1.433857
O6	C13	1.228786
N8	H25	1.013384
N8	C14	1.443965
N8	C13	1.334291
C9	C12	1.515548
C9	H17	1.091256
C9	C13	1.521237
C10	H18	1.092058
C10	H19	1.091072
C10	C11	1.515475
C11	H20	1.087749
C11	H21	1.090549
C12	H22	1.091709
C12	H23	1.089419
C12	H24	1.088369
C14	H26	1.088547
C14	H27	1.086074
C14	H28	1.091277
C15	H30	1.091393
C15	H31	1.089451
C15	H29	1.086358
C16	H32	1.089089
C16	H33	1.086421
C16	H34	1.089204

Solvation input


CPCM Dielectric	-0.04263786Eh
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	-1809.33325936	Eh
Nuclear Repulsion	1721.80467503	Eh
Electronic Energy	-3531.13793439	Eh
One Electron Energy	-5916.28062626	Eh
Two Electron Energy	2385.14269187	Eh
Potential Energy	-3613.55948856	Eh
Kinetic Energy	1804.22622920	Eh
Virial Ratio	2.00283059
Dispersion correction	-0.018052926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.63503	-11.36267	-1.72765
y	-1.69537	-0.72034	-2.41571
z	3.67972	-3.10693	0.57280
μ [Debye]			7.68806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33325936	Eh
Final Single Point Energy	-1809.35131228
CPCM Dielectric	-0.04263786	Eh
Nuclear Repulsion	1721.80467503	Eh
Dispersion correction	-0.018052926	Eh

Report data

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