Disulfoton_CONF311_water

Title:	Disulfoton_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384493
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_CONF311_water
S	0.078484	-1.497864	1.433124
S	-3.535789	-0.919587	-1.057301
S	2.637000	0.550265	1.850593
P	1.129788	0.144305	0.723850
O	1.456449	-0.135170	-0.823765
O	-0.010690	1.257438	0.587185
C	-1.183988	-1.734623	0.119631
C	-2.478860	-0.998907	0.415041
C	2.670461	-0.775629	-1.261332
C	0.284605	2.665584	0.458948
C	-2.717439	0.435247	-1.955664
C	2.720466	-2.246877	-0.928832
C	0.803462	3.040098	-0.907086
C	-3.034151	1.810519	-1.402690
H	-1.352921	-2.809925	0.069515
H	-0.746982	-1.439884	-0.832792
H	-2.300416	0.010529	0.781823
H	-3.045446	-1.520507	1.186584
H	2.686235	-0.623469	-2.339105
H	3.526471	-0.248709	-0.835585
H	-0.663548	3.160317	0.661108
H	0.988847	2.955467	1.241459
H	-1.640463	0.255272	-1.969262
H	-3.058528	0.349813	-2.988253
H	2.803697	-2.425562	0.142610
H	1.843927	-2.775775	-1.303436
H	3.600895	-2.679903	-1.404565
H	0.139747	2.691262	-1.698836
H	0.855895	4.127277	-0.971623
H	1.805174	2.652934	-1.091614
H	-2.750462	1.905610	-0.354433
H	-2.488974	2.575261	-1.959522
H	-4.098087	2.031775	-1.481967

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	2.074856
S1	C7	1.837159
S2	C8	1.814161
S2	C11	1.819980
S3	P4	1.925108
P4	O5	1.606215
P4	O6	1.599510
O5	C9	1.440652
O6	C10	1.444479
C7	C8	1.518301
C7	H15	1.089644
C7	H16	1.088556
C8	H17	1.088730
C8	H18	1.090121
C9	C12	1.509181
C9	H19	1.088575
C9	H20	1.091631
C10	C13	1.508483
C10	H22	1.091931
C10	H21	1.088404
C11	H24	1.090817
C11	C14	1.515737
C11	H23	1.091995
C12	H25	1.089424
C12	H27	1.090408
C12	H26	1.090129
C13	H29	1.090354
C13	H28	1.090446
C13	H30	1.089667
C14	H31	1.090121
C14	H33	1.089587
C14	H32	1.091838

Solvation input


CPCM Dielectric	-0.02034637Eh
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	-2002.87307943	Eh
Nuclear Repulsion	1571.48058082	Eh
Electronic Energy	-3574.35366025	Eh
One Electron Energy	-5885.77093930	Eh
Two Electron Energy	2311.41727905	Eh
Potential Energy	-4000.72101565	Eh
Kinetic Energy	1997.84793622	Eh
Virial Ratio	2.00251528
Dispersion correction	-0.018031120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.16597	4.00804	-0.15793
y	7.79991	-7.28789	0.51202
z	-15.48829	13.65263	-1.83565
μ [Debye]			4.86057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87307943	Eh
Final Single Point Energy	-2002.89111056
CPCM Dielectric	-0.02034637	Eh
Nuclear Repulsion	1571.48058082	Eh
Dispersion correction	-0.018031120	Eh

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