Disulfoton_CONF512_water

Title:	Disulfoton_CONF512_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384454
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_CONF512_water
S	0.057147	-0.934130	-1.646189
S	-3.506671	-1.740059	0.876572
S	0.106038	1.388275	0.882365
P	1.094453	0.466874	-0.495978
O	2.392467	-0.338442	-0.000013
O	1.749494	1.374255	-1.635573
C	-1.638485	-0.838757	-0.963520
C	-1.808065	-1.735558	0.244418
C	2.293055	-1.316487	1.051799
C	2.261308	2.698025	-1.354613
C	-3.603196	-0.116251	1.698706
C	3.682967	-1.635458	1.535473
C	3.477351	2.694668	-0.462234
C	-4.312036	0.947345	0.885064
H	-2.285084	-1.157316	-1.781293
H	-1.863660	0.202732	-0.741945
H	-1.126983	-1.446714	1.046091
H	-1.585175	-2.770458	-0.018483
H	1.684192	-0.919025	1.867489
H	1.795660	-2.207001	0.660748
H	2.500964	3.107909	-2.333765
H	1.462000	3.302964	-0.923443
H	-4.125252	-0.278426	2.641819
H	-2.587129	0.190415	1.950006
H	4.306141	-2.040404	0.738695
H	4.172091	-0.754218	1.949473
H	3.620804	-2.384570	2.324320
H	3.245402	2.371816	0.552189
H	4.269829	2.062799	-0.860808
H	3.863101	3.712708	-0.399628
H	-5.334847	0.653048	0.653320
H	-4.356272	1.881644	1.447705
H	-3.799878	1.147922	-0.054717

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	2.088493
S1	C7	1.830383
S2	C11	1.822628
S2	C8	1.812430
S3	P4	1.930226
P4	O6	1.597215
P4	O5	1.606037
O5	C9	1.439709
O6	C10	1.446810
C7	C8	1.513976
C7	H15	1.090102
C7	H16	1.088347
C8	H17	1.090863
C8	H18	1.090786
C9	C12	1.505835
C9	H20	1.092400
C9	H19	1.092722
C10	H21	1.088200
C10	H22	1.091216
C10	C13	1.508347
C11	C14	1.515158
C11	H24	1.090682
C11	H23	1.090094
C12	H27	1.089639
C12	H26	1.089597
C12	H25	1.089579
C13	H29	1.089101
C13	H30	1.090471
C13	H28	1.089536
C14	H32	1.091529
C14	H33	1.088910
C14	H31	1.089247

Solvation input


CPCM Dielectric	-0.01771497Eh
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	-2002.87108717	Eh
Nuclear Repulsion	1531.21924157	Eh
Electronic Energy	-3534.09032874	Eh
One Electron Energy	-5805.69673721	Eh
Two Electron Energy	2271.60640846	Eh
Potential Energy	-4000.74382235	Eh
Kinetic Energy	1997.87273517	Eh
Virial Ratio	2.00250184
Dispersion correction	-0.015468881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.73003	-1.88616	0.84386
y	3.84394	-3.62808	0.21586
z	8.43940	-8.14950	0.28990
μ [Debye]			2.33340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87108717	Eh
Final Single Point Energy	-2002.88655606
CPCM Dielectric	-0.01771497	Eh
Nuclear Repulsion	1531.21924157	Eh
Dispersion correction	-0.015468881	Eh

Report data

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