Disulfoton_CONF1000_water

Title:	Disulfoton_CONF1000_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384553
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_CONF1000_water
S	-0.542768	1.140783	1.013892
S	-3.398634	-1.703405	-0.855902
S	2.684526	1.175591	1.616626
P	1.327174	0.448118	0.459230
O	1.162401	-1.140298	0.433482
O	1.477018	0.748609	-1.109308
C	-1.677758	0.350081	-0.194457
C	-2.203061	-0.982500	0.301562
C	2.297837	-2.032591	0.491563
C	1.793053	2.072172	-1.587837
C	-4.887210	-0.727210	-0.485829
C	3.117842	-2.032359	-0.775139
C	3.220597	2.123982	-2.068641
C	-5.547052	-1.090109	0.828974
H	-1.176133	0.255698	-1.156390
H	-2.484822	1.072708	-0.318730
H	-2.657600	-0.884642	1.288005
H	-1.395268	-1.707237	0.390363
H	2.910443	-1.772944	1.356885
H	1.861776	-3.013322	0.670305
H	1.093963	2.275131	-2.397887
H	1.617798	2.816564	-0.808123
H	-4.640724	0.334697	-0.524606
H	-5.565216	-0.917846	-1.318939
H	3.649162	-1.093086	-0.927510
H	3.865920	-2.822174	-0.702651
H	2.503875	-2.235057	-1.652296
H	3.425667	3.111209	-2.483462
H	3.920373	1.948739	-1.252175
H	3.403984	1.388376	-2.851564
H	-4.882383	-0.923597	1.676950
H	-6.434867	-0.475141	0.985913
H	-5.855077	-2.134908	0.841173

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	C7	1.836714
S1	P4	2.069811
S2	C11	1.818177
S2	C8	1.813511
S3	P4	1.926444
P4	O5	1.597147
P4	O6	1.604076
O5	C9	1.445260
O6	C10	1.442459
C7	H16	1.090406
C7	H15	1.088968
C7	C8	1.515833
C8	H18	1.088880
C8	H17	1.090528
C9	H19	1.091552
C9	H20	1.088086
C9	C12	1.508954
C10	H22	1.092148
C10	C13	1.507229
C10	H21	1.089082
C11	H23	1.090828
C11	C14	1.515188
C11	H24	1.090920
C12	H25	1.089840
C12	H27	1.089700
C12	H26	1.090267
C13	H30	1.089824
C13	H28	1.090297
C13	H29	1.089501
C14	H31	1.090218
C14	H33	1.089327
C14	H32	1.091344

Solvation input


CPCM Dielectric	-0.02139387Eh
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	-2002.87414187	Eh
Nuclear Repulsion	1506.78197032	Eh
Electronic Energy	-3509.65611219	Eh
One Electron Energy	-5756.76470886	Eh
Two Electron Energy	2247.10859667	Eh
Potential Energy	-4000.73059545	Eh
Kinetic Energy	1997.85645358	Eh
Virial Ratio	2.00251154
Dispersion correction	-0.014937301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.87944	5.92468	-0.95476
y	-4.57349	4.52428	-0.04921
z	-9.65017	8.35031	-1.29986
μ [Debye]			4.10138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87414187	Eh
Final Single Point Energy	-2002.88907917
CPCM Dielectric	-0.02139387	Eh
Nuclear Repulsion	1506.78197032	Eh
Dispersion correction	-0.014937301	Eh

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