Disulfoton_CONF252_water

Title:	Disulfoton_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384504
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_CONF252_water
S	0.340121	-1.745145	-0.966025
S	-3.822283	-0.274140	-0.496509
S	0.397170	0.211393	1.824260
P	1.157732	-0.149169	0.086672
O	2.722265	-0.490130	0.048714
O	1.078130	1.043118	-0.975585
C	-1.416576	-1.623795	-0.468310
C	-2.136960	-0.467638	-1.133971
C	3.331589	-1.406155	0.981282
C	1.355245	2.413369	-0.608661
C	-3.488571	0.556210	1.087946
C	4.764762	-0.992868	1.191362
C	0.598743	3.316980	-1.545930
C	-3.042249	1.998035	0.950238
H	-1.445999	-1.561941	0.619180
H	-1.856204	-2.577379	-0.761259
H	-2.221617	-0.639664	-2.207183
H	-1.601927	0.472623	-1.006259
H	2.784616	-1.392047	1.926254
H	3.266938	-2.413666	0.567204
H	1.049855	2.588266	0.424545
H	2.431410	2.578100	-0.678539
H	-4.427612	0.497859	1.640473
H	-2.757994	-0.024792	1.652762
H	4.831113	0.004020	1.627013
H	5.238605	-1.692211	1.880205
H	5.330455	-1.007806	0.259763
H	0.887068	3.155586	-2.584632
H	-0.478333	3.173049	-1.453316
H	0.820801	4.354328	-1.295887
H	-3.801041	2.602697	0.454556
H	-2.861490	2.426448	1.937618
H	-2.112452	2.088445	0.387148

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	1.829872
S1	P4	2.079374
S2	C8	1.812212
S2	C11	1.819709
S3	P4	1.930718
P4	O5	1.601705
P4	O6	1.598835
O5	C9	1.442242
O6	C10	1.445342
C7	H15	1.089645
C7	H16	1.090144
C7	C8	1.516165
C8	H18	1.089340
C8	H17	1.090204
C9	C12	1.506295
C9	H19	1.091948
C9	H20	1.091201
C10	H22	1.090940
C10	H21	1.091497
C10	C13	1.505749
C11	C14	1.515594
C11	H23	1.091095
C11	H24	1.091019
C12	H25	1.089945
C12	H26	1.090006
C12	H27	1.090004
C13	H30	1.089918
C13	H28	1.089991
C13	H29	1.090590
C14	H32	1.091389
C14	H33	1.090764
C14	H31	1.089533

Solvation input


CPCM Dielectric	-0.01757406Eh
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	-2002.87471927	Eh
Nuclear Repulsion	1546.00846666	Eh
Electronic Energy	-3548.88318593	Eh
One Electron Energy	-5835.28193257	Eh
Two Electron Energy	2286.39874664	Eh
Potential Energy	-4000.73142259	Eh
Kinetic Energy	1997.85670332	Eh
Virial Ratio	2.00251170
Dispersion correction	-0.016079459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96945	-0.93985	1.02961
y	11.76370	-11.37287	0.39083
z	2.56670	-2.47214	0.09455
μ [Debye]			2.80956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87471927	Eh
Final Single Point Energy	-2002.89079873
CPCM Dielectric	-0.01757406	Eh
Nuclear Repulsion	1546.00846666	Eh
Dispersion correction	-0.016079459	Eh

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