Disulfoton_CONF39_water

Title:	Disulfoton_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384476
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_CONF39_water
S	0.231339	-0.652003	-1.654323
S	-3.591150	-1.683719	0.355066
S	-0.307754	1.899541	0.529512
P	0.919455	0.554160	-0.091112
O	1.391330	-0.395527	1.099172
O	2.320659	1.054692	-0.684192
C	-1.548738	-0.769680	-1.251208
C	-1.825869	-1.659745	-0.056158
C	2.317909	-1.493202	0.936429
C	2.389561	2.074494	-1.701570
C	-3.755653	-0.099302	1.233225
C	3.687516	-1.123641	1.446146
C	3.762395	2.692311	-1.660386
C	-3.160633	-0.105771	2.626632
H	-2.008945	-1.175199	-2.151899
H	-1.923212	0.243123	-1.108916
H	-1.259132	-1.348366	0.822045
H	-1.538935	-2.689205	-0.272815
H	1.897521	-2.316086	1.512929
H	2.356778	-1.813312	-0.106979
H	2.191287	1.616779	-2.672508
H	1.620262	2.827490	-1.516688
H	-3.318303	0.694668	0.625807
H	-4.828604	0.094069	1.275325
H	4.330979	-2.002439	1.394486
H	4.148772	-0.337640	0.850070
H	3.651669	-0.799062	2.485986
H	3.955297	3.169648	-0.699868
H	4.542414	1.954923	-1.849176
H	3.830594	3.456588	-2.434266
H	-3.644404	-0.848274	3.260577
H	-2.091121	-0.315519	2.611838
H	-3.291631	0.872704	3.092685

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	2.090924
S1	C7	1.828941
S2	C8	1.812704
S2	C11	1.818956
S3	P4	1.923867
P4	O6	1.601764
P4	O5	1.594160
O5	C9	1.445657
O6	C10	1.442152
C7	C8	1.515639
C7	H15	1.089716
C7	H16	1.089150
C8	H17	1.090591
C8	H18	1.090440
C9	H20	1.092100
C9	H19	1.089136
C9	C12	1.507385
C10	C13	1.506010
C10	H22	1.092248
C10	H21	1.091575
C11	H24	1.091049
C11	C14	1.515148
C11	H23	1.091155
C12	H25	1.090412
C12	H27	1.089910
C12	H26	1.088973
C13	H28	1.089797
C13	H30	1.089798
C13	H29	1.089868
C14	H32	1.089986
C14	H33	1.091686
C14	H31	1.089601

Solvation input


CPCM Dielectric	-0.01919983Eh
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	-2002.87470393	Eh
Nuclear Repulsion	1539.61241345	Eh
Electronic Energy	-3542.48711738	Eh
One Electron Energy	-5822.50826176	Eh
Two Electron Energy	2280.02114438	Eh
Potential Energy	-4000.73202836	Eh
Kinetic Energy	1997.85732443	Eh
Virial Ratio	2.00251138
Dispersion correction	-0.015727587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.34212	-5.90761	1.43451
y	0.16679	-0.72331	-0.55652
z	4.71562	-5.57389	-0.85827
μ [Debye]			4.47829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87470393	Eh
Final Single Point Energy	-2002.89043151
CPCM Dielectric	-0.01919983	Eh
Nuclear Repulsion	1539.61241345	Eh
Dispersion correction	-0.015727587	Eh

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