Disulfoton_CONF928_octanol

Title:	Disulfoton_CONF928_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384562
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_CONF928_octanol
S	-0.119436	-1.405308	1.684059
S	-3.484856	-0.935551	-1.164929
S	2.529799	0.523715	2.115836
P	1.075172	0.112115	0.923550
O	1.476038	-0.324653	-0.565984
O	0.038938	1.285234	0.605599
C	-1.296883	-1.710173	0.309257
C	-2.540377	-0.841596	0.381435
C	2.508678	-1.284624	-0.843743
C	0.454521	2.650407	0.390821
C	-2.490063	0.185538	-2.198580
C	2.983830	-1.067236	-2.258113
C	1.144516	2.863246	-0.934837
C	-2.756767	1.654487	-1.935833
H	-1.561740	-2.764921	0.389169
H	-0.763342	-1.591565	-0.632432
H	-2.301045	0.199261	0.593058
H	-3.199734	-1.183949	1.179850
H	3.330875	-1.159230	-0.135381
H	2.101677	-2.290231	-0.715027
H	-0.467319	3.227160	0.442876
H	1.092705	2.964710	1.219603
H	-1.431864	-0.051021	-2.066384
H	-2.735367	-0.069761	-3.230795
H	2.174631	-1.188424	-2.979089
H	3.416597	-0.074060	-2.383580
H	3.755260	-1.800083	-2.495814
H	0.549689	2.480437	-1.765061
H	1.278269	3.934862	-1.088391
H	2.131920	2.403431	-0.968467
H	-2.577117	1.923991	-0.894574
H	-2.101860	2.273510	-2.552723
H	-3.787090	1.917413	-2.175231

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	C7	1.835594
S1	P4	2.075581
S2	C8	1.814417
S2	C11	1.820683
S3	P4	1.925331
P4	O6	1.597211
P4	O5	1.603175
O5	C9	1.437025
O6	C10	1.443099
C7	C8	1.518523
C7	H16	1.088812
C7	H15	1.090426
C8	H18	1.090607
C8	H17	1.088783
C9	H20	1.092457
C9	H19	1.092478
C9	C12	1.507803
C10	C13	1.509557
C10	H22	1.092220
C10	H21	1.088643
C11	H23	1.092347
C11	C14	1.515908
C11	H24	1.091247
C12	H26	1.090609
C12	H25	1.090548
C12	H27	1.090262
C13	H29	1.090793
C13	H28	1.090703
C13	H30	1.089737
C14	H31	1.090471
C14	H33	1.089957
C14	H32	1.092083

Solvation input


CPCM Dielectric	-0.01817087Eh
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	-2002.88630320	Eh
Nuclear Repulsion	1559.80164383	Eh
Electronic Energy	-3562.68794703	Eh
One Electron Energy	-5862.25420209	Eh
Two Electron Energy	2299.56625506	Eh
Potential Energy	-4000.72133971	Eh
Kinetic Energy	1997.83503651	Eh
Virial Ratio	2.00252837
Dispersion correction	-0.017325338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.81477	1.72732	-0.08746
y	8.59939	-8.29505	0.30435
z	-20.40762	18.49289	-1.91473
μ [Debye]			4.93297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8863032	Eh
Final Single Point Energy	-2002.90362854
CPCM Dielectric	-0.01817087	Eh
Nuclear Repulsion	1559.80164383	Eh
Dispersion correction	-0.017325338	Eh

Report data

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