Disulfoton_CONF461_water

Title:	Disulfoton_CONF461_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384460
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_CONF461_water
S	0.269116	-1.440899	-0.896922
S	-2.796429	0.069421	-1.155345
S	0.964134	-0.480162	2.308013
P	1.181856	-0.114925	0.430202
O	2.674073	-0.100306	-0.147713
O	0.668526	1.354342	0.064063
C	-1.233351	-1.911423	0.021541
C	-2.215772	-0.800858	0.329711
C	3.755656	-0.845808	0.443678
C	0.602176	1.845440	-1.293692
C	-3.158328	1.693755	-0.425941
C	3.685548	-2.321561	0.137882
C	0.471841	3.346388	-1.245340
C	-4.333560	1.692936	0.530498
H	-0.925299	-2.387981	0.952707
H	-1.689697	-2.683458	-0.599992
H	-1.769276	-0.073270	1.009136
H	-3.058578	-1.253784	0.854585
H	4.657982	-0.403912	0.025006
H	3.766587	-0.671191	1.521125
H	1.502445	1.564560	-1.844449
H	-0.258956	1.388528	-1.783622
H	-2.253588	2.058084	0.064663
H	-3.351015	2.355242	-1.271930
H	4.582941	-2.801836	0.528884
H	2.824490	-2.795907	0.608775
H	3.645450	-2.509461	-0.934801
H	1.340636	3.810596	-0.778474
H	0.398475	3.725982	-2.264729
H	-0.424500	3.658720	-0.708603
H	-5.250362	1.383120	0.029554
H	-4.166644	1.023882	1.375020
H	-4.491183	2.694788	0.934259

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	2.086279
S1	C7	1.822738
S2	C8	1.816574
S2	C11	1.816993
S3	P4	1.925351
P4	O6	1.598847
P4	O5	1.600285
O5	C9	1.440603
O6	C10	1.445364
C7	H16	1.091143
C7	C8	1.514422
C7	H15	1.090447
C8	H18	1.091310
C8	H17	1.091037
C9	H19	1.088462
C9	C12	1.508732
C9	H20	1.091560
C10	C13	1.507372
C10	H21	1.092113
C10	H22	1.091031
C11	C14	1.515238
C11	H23	1.091779
C11	H24	1.091050
C12	H25	1.090349
C12	H27	1.089754
C12	H26	1.090030
C13	H28	1.090072
C13	H29	1.090242
C13	H30	1.090443
C14	H31	1.089705
C14	H33	1.091593
C14	H32	1.090281

Solvation input


CPCM Dielectric	-0.01899496Eh
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	-2002.87055110	Eh
Nuclear Repulsion	1572.84682027	Eh
Electronic Energy	-3575.71737137	Eh
One Electron Energy	-5889.32477578	Eh
Two Electron Energy	2313.60740441	Eh
Potential Energy	-4000.73489425	Eh
Kinetic Energy	1997.86434314	Eh
Virial Ratio	2.00250578
Dispersion correction	-0.016503616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.93844	6.00649	0.06804
y	7.89906	-7.72176	0.17730
z	-2.52545	1.72370	-0.80174
μ [Debye]			2.09426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8705511	Eh
Final Single Point Energy	-2002.88705472
CPCM Dielectric	-0.01899496	Eh
Nuclear Repulsion	1572.84682027	Eh
Dispersion correction	-0.016503616	Eh

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