Disulfoton_CONF73_octanol

Title:	Disulfoton_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384593
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_CONF73_octanol
S	0.332953	-0.391221	-1.662146
S	-3.474019	-1.516093	0.339669
S	0.177591	1.944583	0.822860
P	1.200544	0.538886	-0.001364
O	1.551233	-0.606351	1.054597
O	2.638425	0.914226	-0.599368
C	-1.423407	-0.447347	-1.157594
C	-1.715842	-1.498028	-0.105183
C	2.308739	-1.794179	0.737541
C	2.956882	2.217120	-1.129030
C	-3.523434	-0.123147	1.509258
C	3.735181	-1.676352	1.213574
C	2.314120	2.489106	-2.466266
C	-4.961261	0.190544	1.876332
H	-1.963136	-0.667157	-2.079436
H	-1.712022	0.553128	-0.834723
H	-1.127292	-1.343291	0.800333
H	-1.471197	-2.491903	-0.482314
H	1.797056	-2.610375	1.247033
H	2.265586	-2.006084	-0.333316
H	2.676849	2.978715	-0.398344
H	4.042458	2.219025	-1.214849
H	-2.947939	-0.384898	2.398862
H	-3.051598	0.750319	1.056526
H	4.243761	-2.625871	1.040419
H	4.285485	-0.903216	0.678800
H	3.785232	-1.464936	2.281912
H	2.563323	1.721531	-3.199152
H	1.229222	2.565875	-2.395862
H	2.687402	3.442670	-2.842512
H	-5.540403	0.498382	1.005282
H	-5.461065	-0.665924	2.330994
H	-4.987527	1.007790	2.598576

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	2.091891
S1	C7	1.828257
S2	C8	1.813672
S2	C11	1.819527
S3	P4	1.923996
P4	O6	1.601871
P4	O5	1.596748
O5	C9	1.444048
O6	C10	1.442044
C7	C8	1.515592
C7	H15	1.090604
C7	H16	1.090181
C8	H17	1.091006
C8	H18	1.090810
C9	H20	1.092475
C9	C12	1.508386
C9	H19	1.089760
C10	H22	1.088965
C10	H21	1.091947
C10	C13	1.508416
C11	H23	1.091377
C11	H24	1.091118
C11	C14	1.516737
C12	H27	1.090205
C12	H25	1.090973
C12	H26	1.089292
C13	H29	1.089887
C13	H28	1.090135
C13	H30	1.090956
C14	H33	1.090971
C14	H31	1.090366
C14	H32	1.090898

Solvation input


CPCM Dielectric	-0.01631037Eh
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	-2002.88444008	Eh
Nuclear Repulsion	1529.88748526	Eh
Electronic Energy	-3532.77192534	Eh
One Electron Energy	-5803.04441707	Eh
Two Electron Energy	2270.27249173	Eh
Potential Energy	-4000.72236865	Eh
Kinetic Energy	1997.83792857	Eh
Virial Ratio	2.00252599
Dispersion correction	-0.015223276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11140	1.36948	1.25808
y	-0.90375	0.43509	-0.46866
z	1.66154	-2.36842	-0.70688
μ [Debye]			3.85658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88444008	Eh
Final Single Point Energy	-2002.89966335
CPCM Dielectric	-0.01631037	Eh
Nuclear Repulsion	1529.88748526	Eh
Dispersion correction	-0.015223276	Eh

Report data

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