Disulfoton_CONF630_water

Title:	Disulfoton_CONF630_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384434
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_CONF630_water
S	0.128220	-1.782781	-1.015551
S	-2.704076	0.348170	-0.798871
S	0.439180	0.218859	1.750060
P	0.967369	-0.130176	-0.074425
O	2.529402	-0.453693	-0.288163
O	0.795168	1.049402	-1.135563
C	-1.451366	-2.078866	-0.163286
C	-2.649322	-1.455862	-0.851558
C	3.223872	-1.358433	0.592127
C	1.336399	2.363343	-0.859299
C	-3.222235	0.605671	0.922264
C	4.129417	-0.594337	1.524763
C	0.259367	3.306186	-0.387078
C	-3.358999	2.090462	1.197835
H	-1.353810	-1.763346	0.876136
H	-1.558314	-3.165074	-0.161186
H	-3.559752	-1.852370	-0.395468
H	-2.674920	-1.743004	-1.903289
H	2.514937	-1.970459	1.154655
H	3.794692	-2.028143	-0.050572
H	2.147461	2.303783	-0.130158
H	1.769741	2.701266	-1.799811
H	-4.173041	0.095183	1.084651
H	-2.479619	0.167587	1.589699
H	4.692053	-1.297749	2.139171
H	4.846003	0.014708	0.973469
H	3.558726	0.053463	2.189844
H	-0.553775	3.380219	-1.108983
H	-0.151048	2.994340	0.572218
H	0.689503	4.300516	-0.263784
H	-4.095674	2.556788	0.543283
H	-3.682206	2.248617	2.226969
H	-2.409791	2.610312	1.064872

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	2.078700
S1	C7	1.819097
S2	C11	1.815792
S2	C8	1.805632
S3	P4	1.931205
P4	O5	1.609439
P4	O6	1.595955
O5	C9	1.440748
O6	C10	1.447651
C7	H16	1.091462
C7	C8	1.515569
C7	H15	1.090627
C8	H18	1.090525
C8	H17	1.092758
C9	H20	1.089683
C9	C12	1.507867
C9	H19	1.092521
C10	C13	1.507297
C10	H22	1.089284
C10	H21	1.092253
C11	C14	1.516327
C11	H24	1.090351
C11	H23	1.091329
C12	H27	1.089801
C12	H26	1.090118
C12	H25	1.090342
C13	H30	1.090372
C13	H28	1.089875
C13	H29	1.089007
C14	H33	1.090376
C14	H32	1.090226
C14	H31	1.090224

Solvation input


CPCM Dielectric	-0.01971698Eh
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	-2002.87032398	Eh
Nuclear Repulsion	1587.77875763	Eh
Electronic Energy	-3590.64908161	Eh
One Electron Energy	-5919.94916975	Eh
Two Electron Energy	2329.30008815	Eh
Potential Energy	-4000.74205222	Eh
Kinetic Energy	1997.87172824	Eh
Virial Ratio	2.00250196
Dispersion correction	-0.016516154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.72151	2.76093	0.03942
y	8.51041	-9.17423	-0.66382
z	7.79408	-7.34978	0.44430
μ [Debye]			2.03283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87032398	Eh
Final Single Point Energy	-2002.88684013
CPCM Dielectric	-0.01971698	Eh
Nuclear Repulsion	1587.77875763	Eh
Dispersion correction	-0.016516154	Eh

Report data

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