Disulfoton_CONF780_water

Title:	Disulfoton_CONF780_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384418
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_CONF780_water
S	0.132328	0.482621	1.801898
S	-3.756430	-0.857102	0.164610
S	3.168124	0.285725	0.600707
P	1.313710	0.400521	0.094045
O	0.721733	-0.735230	-0.866297
O	0.868915	1.643436	-0.815551
C	-1.563386	0.525634	1.094646
C	-2.203718	-0.848381	1.100400
C	1.341050	-2.028933	-1.022217
C	1.060294	2.998232	-0.352847
C	-3.096898	-0.978997	-1.526333
C	1.155922	-2.924618	0.176137
C	2.230039	3.639346	-1.053767
C	-2.600822	-2.365070	-1.884886
H	-1.515516	0.956134	0.095493
H	-2.127331	1.221195	1.714937
H	-2.442236	-1.153923	2.119564
H	-1.535699	-1.605176	0.691441
H	0.861351	-2.453679	-1.902375
H	2.399934	-1.894038	-1.248327
H	0.131171	3.522377	-0.573793
H	1.194807	3.020036	0.731317
H	-3.915703	-0.682475	-2.183348
H	-2.310047	-0.233798	-1.656159
H	1.591208	-3.898981	-0.048724
H	1.659305	-2.535609	1.061383
H	0.102657	-3.078637	0.410351
H	2.309873	4.679358	-0.736382
H	3.166323	3.139603	-0.807239
H	2.102103	3.630372	-2.136197
H	-3.411017	-3.093175	-1.852127
H	-2.187157	-2.367805	-2.895141
H	-1.814786	-2.708074	-1.210708

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	2.078260
S1	C7	1.837798
S2	C8	1.812924
S2	C11	1.819101
S3	P4	1.925808
P4	O6	1.603136
P4	O5	1.600820
O5	C9	1.442752
O6	C10	1.444366
C7	H15	1.089003
C7	H16	1.089312
C7	C8	1.515907
C8	H18	1.089144
C8	H17	1.090386
C9	H20	1.091127
C9	H19	1.088668
C9	C12	1.507507
C10	H22	1.092694
C10	C13	1.506857
C10	H21	1.089410
C11	C14	1.515206
C11	H24	1.091472
C11	H23	1.090888
C12	H25	1.090605
C12	H26	1.090130
C12	H27	1.089929
C13	H29	1.089563
C13	H30	1.090001
C13	H28	1.090290
C14	H33	1.090881
C14	H32	1.091669
C14	H31	1.089783

Solvation input


CPCM Dielectric	-0.02160504Eh
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	-2002.87355556	Eh
Nuclear Repulsion	1557.22601282	Eh
Electronic Energy	-3560.09956838	Eh
One Electron Energy	-5857.16798535	Eh
Two Electron Energy	2297.06841696	Eh
Potential Energy	-4000.72003567	Eh
Kinetic Energy	1997.84648011	Eh
Virial Ratio	2.00251625
Dispersion correction	-0.017298770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.61907	5.63678	-0.98229
y	-5.20962	5.19818	-0.01144
z	-10.34203	9.49100	-0.85103
μ [Debye]			3.30363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87355556	Eh
Final Single Point Energy	-2002.89085433
CPCM Dielectric	-0.02160504	Eh
Nuclear Repulsion	1557.22601282	Eh
Dispersion correction	-0.017298770	Eh

Report data

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