Disulfoton_CONF436_octanol

Title:	Disulfoton_CONF436_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384628
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_CONF436_octanol
S	0.415548	-0.471040	1.767053
S	-3.636164	-0.901840	0.010314
S	3.112789	0.895725	0.502493
P	1.347854	0.268718	0.057861
O	1.221327	-0.872719	-1.058773
O	0.343410	1.306551	-0.633578
C	-1.124221	-1.205170	1.092403
C	-2.263892	-0.210163	0.976119
C	2.228564	-1.882870	-1.256721
C	0.438120	2.730329	-0.447761
C	-2.993553	-0.628004	-1.670833
C	2.317922	-2.883155	-0.130410
C	0.026308	3.186050	0.930038
C	-3.137307	0.803195	-2.149704
H	-1.383024	-2.007356	1.783849
H	-0.888830	-1.674931	0.139060
H	-1.943863	0.722872	0.515272
H	-2.656123	0.040916	1.962181
H	1.939025	-2.374777	-2.184034
H	3.192678	-1.398156	-1.423250
H	1.454950	3.055358	-0.677286
H	-0.222601	3.148265	-1.205966
H	-1.951396	-0.952276	-1.711828
H	-3.553835	-1.306740	-2.315961
H	3.015294	-3.669507	-0.422330
H	2.693210	-2.437267	0.790208
H	1.355392	-3.352151	0.075764
H	0.714463	2.840379	1.701455
H	0.032067	4.276690	0.950602
H	-0.979766	2.853308	1.185595
H	-4.185023	1.098602	-2.203934
H	-2.624279	1.507728	-1.493914
H	-2.705127	0.912791	-3.146497

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	2.082732
S1	C7	1.834390
S2	C11	1.820492
S2	C8	1.815028
S3	P4	1.925053
P4	O6	1.601279
P4	O5	1.601799
O5	C9	1.440179
O6	C10	1.438972
C7	H16	1.088553
C7	H15	1.090220
C7	C8	1.517370
C8	H18	1.090506
C8	H17	1.088739
C9	H20	1.091877
C9	H19	1.088905
C9	C12	1.509017
C10	C13	1.508509
C10	H21	1.091911
C10	H22	1.089081
C11	H23	1.092211
C11	H24	1.091233
C11	C14	1.516019
C12	H25	1.090823
C12	H26	1.089585
C12	H27	1.090380
C13	H28	1.090014
C13	H29	1.090849
C13	H30	1.090051
C14	H32	1.090699
C14	H33	1.091965
C14	H31	1.089915

Solvation input


CPCM Dielectric	-0.01748164Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.88292847	Eh
Nuclear Repulsion	1569.86641747	Eh
Electronic Energy	-3572.74934594	Eh
One Electron Energy	-5882.52913012	Eh
Two Electron Energy	2309.77978418	Eh
Potential Energy	-4000.72501372	Eh
Kinetic Energy	1997.84208525	Eh
Virial Ratio	2.00252314
Dispersion correction	-0.017594493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.36256	8.64904	-0.71352
y	0.97331	-1.21258	-0.23926
z	-7.85036	6.97280	-0.87756
μ [Debye]			2.93847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88292847	Eh
Final Single Point Energy	-2002.90052296
CPCM Dielectric	-0.01748164	Eh
Nuclear Repulsion	1569.86641747	Eh
Dispersion correction	-0.017594493	Eh

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