Disulfoton_CONF1005_water

Title:	Disulfoton_CONF1005_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384550
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_CONF1005_water
S	0.315245	-0.032940	1.884704
S	-3.636981	-0.782400	0.023362
S	3.270464	0.128970	0.485591
P	1.385267	0.298137	0.134675
O	0.763681	-0.609917	-1.027072
O	0.865039	1.698713	-0.446705
C	-1.419786	0.205493	1.325873
C	-2.068274	-1.090548	0.878086
C	1.367444	-1.856232	-1.436115
C	1.115114	2.922306	0.272083
C	-2.996153	-0.298047	-1.609816
C	1.232688	-2.956674	-0.413439
C	0.945357	4.071897	-0.685205
C	-2.540332	-1.470216	-2.455959
H	-1.428903	0.964653	0.545107
H	-1.945066	0.625709	2.182975
H	-2.287803	-1.724684	1.737276
H	-1.416229	-1.662687	0.220576
H	0.849057	-2.118060	-2.356774
H	2.416385	-1.679426	-1.679032
H	0.412587	2.995965	1.104871
H	2.127353	2.907850	0.683368
H	-3.811330	0.234578	-2.101601
H	-2.191040	0.426819	-1.474079
H	1.781345	-2.738023	0.502768
H	0.191868	-3.154284	-0.158416
H	1.650483	-3.871472	-0.835437
H	-0.065071	4.112355	-1.092002
H	1.130148	5.006326	-0.155604
H	1.654073	4.009638	-1.511079
H	-3.371774	-2.134597	-2.689299
H	-2.121367	-1.113098	-3.398526
H	-1.769849	-2.061140	-1.959331

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	2.077778
S1	C7	1.838335
S2	C11	1.820035
S2	C8	1.812829
S3	P4	1.925027
P4	O6	1.603201
P4	O5	1.600184
O5	C9	1.444004
O6	C10	1.440963
C7	H15	1.089037
C7	H16	1.089552
C7	C8	1.516830
C8	H18	1.088497
C8	H17	1.090197
C9	H20	1.091122
C9	H19	1.088527
C9	C12	1.508310
C10	H22	1.092699
C10	H21	1.092019
C10	C13	1.505582
C11	H24	1.091816
C11	H23	1.090897
C11	C14	1.515820
C12	H27	1.090638
C12	H25	1.090077
C12	H26	1.089676
C13	H29	1.089854
C13	H30	1.090056
C13	H28	1.089993
C14	H32	1.091557
C14	H31	1.089562
C14	H33	1.090630

Solvation input


CPCM Dielectric	-0.02170375Eh
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	-2002.87476808	Eh
Nuclear Repulsion	1561.60482387	Eh
Electronic Energy	-3564.47959195	Eh
One Electron Energy	-5865.84946562	Eh
Two Electron Energy	2301.36987366	Eh
Potential Energy	-4000.72272636	Eh
Kinetic Energy	1997.84795827	Eh
Virial Ratio	2.00251611
Dispersion correction	-0.017295874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.30931	8.25903	-1.05028
y	-1.02070	1.23026	0.20956
z	-11.58544	10.88305	-0.70239
μ [Debye]			3.25546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87476808	Eh
Final Single Point Energy	-2002.89206396
CPCM Dielectric	-0.02170375	Eh
Nuclear Repulsion	1561.60482387	Eh
Dispersion correction	-0.017295874	Eh

Report data

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