Disulfoton_CONF527_water

Title:	Disulfoton_CONF527_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384451
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_CONF527_water
S	-0.484915	0.651926	-1.417576
S	-3.453529	-0.865292	1.521359
S	1.115934	1.231246	1.534648
P	1.185009	0.407904	-0.207498
O	1.417555	-1.175940	-0.228383
O	2.350553	0.896032	-1.192857
C	-1.837943	0.571300	-0.189892
C	-1.998487	-0.797859	0.440118
C	2.200859	-1.852399	0.779924
C	2.701198	2.286498	-1.349212
C	-4.779888	-1.130021	0.306067
C	3.676397	-1.556084	0.674614
C	4.164996	2.373958	-1.696084
C	-4.839154	-2.547346	-0.228227
H	-2.722620	0.848074	-0.764011
H	-1.670033	1.341816	0.560820
H	-1.144573	-1.034453	1.075904
H	-2.064505	-1.577917	-0.319262
H	1.816659	-1.590721	1.767342
H	2.003971	-2.909350	0.610909
H	2.081560	2.711789	-2.140466
H	2.491286	2.828019	-0.424283
H	-5.703688	-0.879095	0.829514
H	-4.673307	-0.405246	-0.502928
H	4.208363	-2.182553	1.390943
H	4.062646	-1.782770	-0.318750
H	3.905917	-0.517826	0.913455
H	4.434479	3.420407	-1.838005
H	4.788233	1.971903	-0.897443
H	4.392945	1.843018	-2.620070
H	-5.005482	-3.264341	0.575119
H	-5.657274	-2.646102	-0.943815
H	-3.919414	-2.824566	-0.744058

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	2.076652
S1	C7	1.828768
S2	C8	1.814050
S2	C11	1.818308
S3	P4	1.928143
P4	O6	1.602403
P4	O5	1.600961
O5	C9	1.444938
O6	C10	1.442496
C7	H16	1.088787
C7	C8	1.515679
C7	H15	1.090353
C8	H17	1.090582
C8	H18	1.090645
C9	H19	1.091366
C9	C12	1.508677
C9	H20	1.088337
C10	C13	1.506876
C10	H22	1.092155
C10	H21	1.091287
C11	H23	1.091039
C11	C14	1.515847
C11	H24	1.091390
C12	H26	1.089654
C12	H27	1.089818
C12	H25	1.090219
C13	H29	1.089908
C13	H30	1.089774
C13	H28	1.089871
C14	H33	1.090346
C14	H32	1.091393
C14	H31	1.089547

Solvation input


CPCM Dielectric	-0.02021089Eh
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	-2002.87416456	Eh
Nuclear Repulsion	1509.38116567	Eh
Electronic Energy	-3512.25533023	Eh
One Electron Energy	-5762.27155347	Eh
Two Electron Energy	2250.01622324	Eh
Potential Energy	-4000.73149598	Eh
Kinetic Energy	1997.85733143	Eh
Virial Ratio	2.00251111
Dispersion correction	-0.014536253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62874	-0.54168	0.08706
y	-6.77423	6.42160	-0.35262
z	-3.70706	2.52453	-1.18254
μ [Debye]			3.14435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87416456	Eh
Final Single Point Energy	-2002.88870081
CPCM Dielectric	-0.02021089	Eh
Nuclear Repulsion	1509.38116567	Eh
Dispersion correction	-0.014536253	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License