Disulfoton_CONF324_water

Title:	Disulfoton_CONF324_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384488
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_CONF324_water
S	0.308679	-1.111006	-1.479331
S	-3.910815	-0.121112	-0.547147
S	0.218386	-0.372179	1.886097
P	1.180218	-0.279455	0.219450
O	2.559029	-1.089173	0.131547
O	1.502041	1.250654	-0.132873
C	-1.306289	-0.235403	-1.427529
C	-2.365146	-1.056514	-0.719614
C	3.442291	-1.208002	1.267535
C	2.234124	1.632499	-1.319737
C	-3.535792	0.877272	0.928283
C	4.108238	0.096774	1.631860
C	1.351095	2.438010	-2.238247
C	-3.650559	0.102935	2.226014
H	-1.578663	-0.058864	-2.467492
H	-1.165577	0.740817	-0.963596
H	-2.024432	-1.379487	0.263645
H	-2.599907	-1.952137	-1.295121
H	2.883117	-1.613011	2.112867
H	4.179563	-1.948542	0.964961
H	3.085580	2.219919	-0.976974
H	2.629359	0.756748	-1.837913
H	-2.543066	1.316886	0.818380
H	-4.248624	1.703099	0.909214
H	3.399104	0.829156	2.016582
H	4.841047	-0.091565	2.416137
H	4.634802	0.529581	0.781162
H	0.518387	1.845930	-2.618584
H	0.951998	3.320515	-1.738517
H	1.938225	2.774067	-3.093093
H	-3.437592	0.755509	3.073869
H	-4.653299	-0.301785	2.356058
H	-2.942679	-0.724577	2.265711

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	1.837794
S1	P4	2.082526
S2	C11	1.820524
S2	C8	1.814887
S3	P4	1.926507
P4	O5	1.601402
P4	O6	1.602790
O5	C9	1.443863
O6	C10	1.445821
C7	C8	1.515436
C7	H15	1.089439
C7	H16	1.089972
C8	H17	1.089585
C8	H18	1.090166
C9	C12	1.509523
C9	H19	1.091464
C9	H20	1.087897
C10	H22	1.091630
C10	H21	1.089737
C10	C13	1.507398
C11	H24	1.091093
C11	C14	1.515544
C11	H23	1.091258
C12	H26	1.089757
C12	H27	1.090082
C12	H25	1.089617
C13	H28	1.090237
C13	H30	1.090146
C13	H29	1.089873
C14	H31	1.090901
C14	H33	1.089700
C14	H32	1.089127

Solvation input


CPCM Dielectric	-0.02023605Eh
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	-2002.87308744	Eh
Nuclear Repulsion	1548.72906975	Eh
Electronic Energy	-3551.60215720	Eh
One Electron Energy	-5840.74368692	Eh
Two Electron Energy	2289.14152972	Eh
Potential Energy	-4000.72551160	Eh
Kinetic Energy	1997.85242415	Eh
Virial Ratio	2.00251303
Dispersion correction	-0.016659887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.71435	-0.93727	1.77707
y	9.52172	-8.72043	0.80129
z	2.02799	-2.90402	-0.87603
μ [Debye]			5.43225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87308744	Eh
Final Single Point Energy	-2002.88974733
CPCM Dielectric	-0.02023605	Eh
Nuclear Repulsion	1548.72906975	Eh
Dispersion correction	-0.016659887	Eh

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