Disulfoton_CONF1025_water

Title:	Disulfoton_CONF1025_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384547
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_CONF1025_water
S	0.321690	-0.171443	1.889282
S	-3.534417	-0.980756	-0.145416
S	3.050090	1.212059	0.725844
P	1.393118	0.386230	0.197254
O	1.468152	-0.914547	-0.734867
O	0.435853	1.224388	-0.772898
C	-1.117855	-1.057032	1.172580
C	-2.279709	-0.134071	0.854001
C	2.172787	-2.092511	-0.297847
C	0.438786	2.665835	-0.798801
C	-2.733064	-0.905831	-1.777515
C	2.277349	-3.037199	-1.467046
C	-0.161117	3.287544	0.438312
C	-2.806584	0.460864	-2.430567
H	-1.404529	-1.790342	1.926186
H	-0.780601	-1.614088	0.300079
H	-1.954107	0.763077	0.331004
H	-2.769262	0.193195	1.771303
H	3.163790	-1.810726	0.064510
H	1.627920	-2.554052	0.528297
H	1.460040	3.017222	-0.955704
H	-0.143879	2.922833	-1.681216
H	-1.697069	-1.238679	-1.682979
H	-3.244337	-1.650994	-2.388390
H	1.294306	-3.336115	-1.830433
H	2.837063	-2.593984	-2.289760
H	2.804753	-3.936116	-1.149687
H	0.433742	3.087438	1.329163
H	-0.193403	4.368485	0.301431
H	-1.179643	2.942120	0.613257
H	-2.337159	1.232227	-1.819323
H	-2.287226	0.445960	-3.390118
H	-3.839175	0.757600	-2.610468

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	2.078922
S1	C7	1.835816
S2	C11	1.819760
S2	C8	1.813836
S3	P4	1.925346
P4	O6	1.600019
P4	O5	1.602030
O5	C9	1.440519
O6	C10	1.441683
C7	H16	1.088719
C7	H15	1.089884
C7	C8	1.517648
C8	H18	1.090050
C8	H17	1.088309
C9	H19	1.092150
C9	H20	1.091977
C9	C12	1.506783
C10	C13	1.508925
C10	H21	1.091353
C10	H22	1.088211
C11	H23	1.092250
C11	H24	1.090796
C11	C14	1.516488
C12	H27	1.089460
C12	H25	1.089851
C12	H26	1.089301
C13	H28	1.089732
C13	H30	1.089642
C13	H29	1.090051
C14	H31	1.090404
C14	H32	1.091189
C14	H33	1.089340

Solvation input


CPCM Dielectric	-0.02192944Eh
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	-2002.87491412	Eh
Nuclear Repulsion	1563.90677569	Eh
Electronic Energy	-3566.78168981	Eh
One Electron Energy	-5870.42066194	Eh
Two Electron Energy	2303.63897213	Eh
Potential Energy	-4000.72673421	Eh
Kinetic Energy	1997.85182009	Eh
Virial Ratio	2.00251425
Dispersion correction	-0.017304006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.50138	8.58405	-0.91733
y	-1.59726	1.04196	-0.55530
z	-11.91906	11.13455	-0.78451
μ [Debye]			3.37715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87491412	Eh
Final Single Point Energy	-2002.89221813
CPCM Dielectric	-0.02192944	Eh
Nuclear Repulsion	1563.90677569	Eh
Dispersion correction	-0.017304006	Eh

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