Disulfoton_CONF1133_water

Title:	Disulfoton_CONF1133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384538
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_CONF1133_water
S	-0.183471	0.178769	-1.263888
S	-3.600177	-0.712077	1.403992
S	0.762948	1.255355	1.844703
P	1.319127	0.799268	0.059522
O	2.407220	-0.372565	-0.075393
O	2.072359	2.011753	-0.649532
C	-1.714917	0.376875	-0.283999
C	-2.009790	-0.856673	0.543852
C	2.134126	-1.683875	0.455046
C	2.570718	1.994436	-2.005747
C	-4.756538	-1.109570	0.057057
C	3.403380	-2.492613	0.396344
C	4.045075	1.680361	-2.051910
C	-4.804446	-2.583395	-0.292891
H	-2.488491	0.553558	-1.031641
H	-1.633498	1.269309	0.333749
H	-1.248705	-0.987949	1.313986
H	-2.006444	-1.756660	-0.072326
H	1.779460	-1.593448	1.484425
H	1.341335	-2.149777	-0.134960
H	1.999201	1.295080	-2.620492
H	2.376907	2.994365	-2.390885
H	-5.732213	-0.767778	0.405508
H	-4.510756	-0.504252	-0.816928
H	3.203268	-3.494394	0.775984
H	3.770619	-2.590152	-0.625252
H	4.187815	-2.052317	1.011421
H	4.257419	0.650887	-1.769144
H	4.402293	1.826286	-3.071432
H	4.613389	2.346976	-1.403148
H	-5.506900	-2.751866	-1.111276
H	-3.832776	-2.956428	-0.617537
H	-5.129241	-3.181507	0.557824

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	2.096243
S1	C7	1.828867
S2	C11	1.819177
S2	C8	1.813858
S3	P4	1.924635
P4	O6	1.593812
P4	O5	1.604787
O5	C9	1.440653
O6	C10	1.444985
C7	H16	1.088430
C7	H15	1.090230
C7	C8	1.514572
C8	H17	1.090683
C8	H18	1.090717
C9	H19	1.092514
C9	C12	1.506157
C9	H20	1.092561
C10	C13	1.508145
C10	H22	1.088922
C10	H21	1.092539
C11	H23	1.090954
C11	C14	1.515559
C11	H24	1.091178
C12	H26	1.089971
C12	H25	1.089833
C12	H27	1.089733
C13	H28	1.088514
C13	H30	1.090068
C13	H29	1.090103
C14	H32	1.090271
C14	H31	1.091594
C14	H33	1.089470

Solvation input


CPCM Dielectric	-0.02329296Eh
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	-2002.87214106	Eh
Nuclear Repulsion	1501.75050448	Eh
Electronic Energy	-3504.62264553	Eh
One Electron Energy	-5746.69497044	Eh
Two Electron Energy	2242.07232491	Eh
Potential Energy	-4000.72300776	Eh
Kinetic Energy	1997.85086670	Eh
Virial Ratio	2.00251334
Dispersion correction	-0.014256327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29085	1.23529	-0.05556
y	-13.95214	12.47548	-1.47666
z	-9.65517	7.19329	-2.46187
μ [Debye]			7.29830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87214106	Eh
Final Single Point Energy	-2002.88639738
CPCM Dielectric	-0.02329296	Eh
Nuclear Repulsion	1501.75050448	Eh
Dispersion correction	-0.014256327	Eh

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