Disulfoton_CONF624_water

Title:	Disulfoton_CONF624_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384436
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF624_water
S	0.141490	-0.769279	-1.672680
S	-3.959433	-0.543221	0.012769
S	0.320338	1.189524	1.139842
P	1.253386	0.082520	-0.137611
O	2.019823	-1.177423	0.477095
O	2.430291	0.788288	-0.966911
C	-1.401445	-1.224035	-0.789852
C	-2.439257	-0.124847	-0.881234
C	2.605868	-1.150032	1.795508
C	2.217704	2.027280	-1.674245
C	-3.387298	-0.408398	1.736315
C	3.831080	-0.272201	1.869458
C	3.559860	2.656990	-1.941672
C	-4.582636	-0.368893	2.669505
H	-1.153821	-1.477587	0.240049
H	-1.752014	-2.134832	-1.274525
H	-2.730709	0.034507	-1.920133
H	-2.044208	0.816619	-0.499160
H	1.851306	-0.833836	2.517930
H	2.856453	-2.188180	2.005298
H	1.692047	1.814322	-2.607303
H	1.590323	2.690046	-1.074591
H	-2.742587	-1.252719	1.981824
H	-2.793557	0.501623	1.834107
H	4.283056	-0.382095	2.855428
H	4.575327	-0.558005	1.126496
H	3.588918	0.782451	1.736766
H	4.075061	2.908220	-1.014797
H	4.200353	2.003354	-2.533797
H	3.412757	3.578144	-2.505172
H	-5.201298	-1.261911	2.574203
H	-4.242568	-0.313946	3.704046
H	-5.209961	0.500914	2.475354

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	P4	2.078055
S1	C7	1.834894
S2	C11	1.821023
S2	C8	1.812516
S3	P4	1.930783
P4	O6	1.603419
P4	O5	1.597731
O5	C9	1.443056
O6	C10	1.442434
C7	H15	1.089175
C7	H16	1.089659
C7	C8	1.514470
C8	H18	1.090139
C8	H17	1.090710
C9	C12	1.509040
C9	H20	1.088373
C9	H19	1.091438
C10	C13	1.506464
C10	H22	1.091994
C10	H21	1.091908
C11	C14	1.516983
C11	H23	1.090323
C11	H24	1.090977
C12	H25	1.090182
C12	H27	1.090202
C12	H26	1.089761
C13	H28	1.089792
C13	H30	1.089815
C13	H29	1.089992
C14	H32	1.090385
C14	H33	1.089860
C14	H31	1.090553

Solvation input


CPCM Dielectric	-0.01793619Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87280091	Eh
Nuclear Repulsion	1516.43852100	Eh
Electronic Energy	-3519.31132190	Eh
One Electron Energy	-5776.27099167	Eh
Two Electron Energy	2256.95966976	Eh
Potential Energy	-4000.73100779	Eh
Kinetic Energy	1997.85820688	Eh
Virial Ratio	2.00250998
Dispersion correction	-0.014451394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.60689	-1.56536	1.04153
y	4.13312	-4.15237	-0.01925
z	8.27464	-8.07000	0.20464
μ [Debye]			2.69842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87280091	Eh
Final Single Point Energy	-2002.8872523
CPCM Dielectric	-0.01793619	Eh
Nuclear Repulsion	1516.438521	Eh
Dispersion correction	-0.014451394	Eh

Report data

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