Disulfoton_CONF144_water

Title:	Disulfoton_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384518
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_CONF144_water
S	-0.009053	-0.527372	-2.004349
S	-3.505530	-1.612701	0.500005
S	0.161606	1.681958	0.580702
P	1.089596	0.360898	-0.480172
O	1.691313	-0.894000	0.303874
O	2.385009	0.860869	-1.279964
C	-1.686757	-0.562184	-1.281421
C	-1.855398	-1.657658	-0.248120
C	2.499790	-0.707585	1.490315
C	2.414233	2.148568	-1.931584
C	-3.295072	-0.250755	1.687080
C	1.696668	-0.986229	2.734748
C	3.135266	3.163868	-1.081375
C	-2.453588	-0.616852	2.893184
H	-2.351917	-0.722091	-2.130134
H	-1.895036	0.427805	-0.876021
H	-1.100932	-1.593889	0.537432
H	-1.747946	-2.638314	-0.712866
H	3.326447	-1.410012	1.390643
H	2.926832	0.297666	1.514928
H	2.932175	1.987902	-2.876231
H	1.400745	2.482534	-2.165771
H	-2.883556	0.617312	1.169722
H	-4.306783	0.019023	1.993527
H	1.230998	-1.971081	2.693766
H	2.360909	-0.967031	3.599142
H	0.921303	-0.236487	2.887204
H	4.149726	2.839848	-0.849059
H	3.202119	4.105075	-1.627767
H	2.605829	3.353403	-0.148243
H	-2.343854	0.247324	3.550811
H	-2.913929	-1.421053	3.466539
H	-1.450264	-0.936181	2.609983

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	C7	1.827164
S1	P4	2.078261
S2	C8	1.812360
S2	C11	1.818883
S3	P4	1.931792
P4	O6	1.602415
P4	O5	1.597360
O5	C9	1.447767
O6	C10	1.443479
C7	H16	1.089866
C7	C8	1.515326
C7	H15	1.090102
C8	H17	1.091044
C8	H18	1.090514
C9	H20	1.092474
C9	H19	1.089358
C9	C12	1.507070
C10	H21	1.089236
C10	H22	1.092490
C10	C13	1.507839
C11	H23	1.091121
C11	H24	1.090985
C11	C14	1.515523
C12	H27	1.089287
C12	H26	1.090303
C12	H25	1.090166
C13	H29	1.090360
C13	H28	1.089995
C13	H30	1.089478
C14	H33	1.090336
C14	H32	1.089674
C14	H31	1.091474

Solvation input


CPCM Dielectric	-0.01748967Eh
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	-2002.87339447	Eh
Nuclear Repulsion	1554.41000097	Eh
Electronic Energy	-3557.28339544	Eh
One Electron Energy	-5852.14600499	Eh
Two Electron Energy	2294.86260956	Eh
Potential Energy	-4000.73709469	Eh
Kinetic Energy	1997.86370022	Eh
Virial Ratio	2.00250753
Dispersion correction	-0.016699933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.93203	-1.84357	1.08847
y	3.47318	-3.03932	0.43387
z	13.27950	-13.10431	0.17519
μ [Debye]			3.01146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87339447	Eh
Final Single Point Energy	-2002.8900944
CPCM Dielectric	-0.01748967	Eh
Nuclear Repulsion	1554.41000097	Eh
Dispersion correction	-0.016699933	Eh

Report data

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