Disulfoton_CONF560_octanol

Title:	Disulfoton_CONF560_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384609
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_CONF560_octanol
S	0.371075	-1.197900	-1.039197
S	-3.939381	-0.425041	-0.343508
S	0.168852	1.123070	1.471681
P	1.311505	0.057597	0.351350
O	2.290930	-0.848273	1.223393
O	2.352508	0.834973	-0.586667
C	-1.324539	-1.338751	-0.361471
C	-2.232090	-0.268275	-0.932586
C	3.320150	-1.686591	0.654274
C	1.914864	1.838762	-1.522684
C	-3.772344	0.135132	1.380562
C	4.683573	-1.071749	0.854771
C	3.110745	2.659805	-1.932297
C	-5.149577	0.283405	2.000949
H	-1.274649	-1.302684	0.725367
H	-1.664149	-2.334161	-0.647118
H	-2.281548	-0.355142	-2.019135
H	-1.855286	0.727549	-0.696797
H	3.243215	-2.640873	1.174445
H	3.130890	-1.879355	-0.404500
H	1.462009	1.346465	-2.385848
H	1.154832	2.469423	-1.054989
H	-3.178687	-0.581511	1.948671
H	-3.243337	1.089179	1.390510
H	4.866831	-0.842947	1.904874
H	5.445171	-1.783129	0.532849
H	4.811775	-0.160191	0.271995
H	2.798314	3.402672	-2.666774
H	3.542593	3.189853	-1.083176
H	3.884532	2.043486	-2.391021
H	-5.744318	1.035630	1.482287
H	-5.703741	-0.655983	1.987521
H	-5.054517	0.593456	3.042393

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	1.831463
S1	P4	2.096259
S2	C8	1.812852
S2	C11	1.820470
S3	P4	1.922506
P4	O6	1.602460
P4	O5	1.593842
O5	C9	1.444288
O6	C10	1.440574
C7	C8	1.515170
C7	H16	1.089849
C7	H15	1.088580
C8	H18	1.090524
C8	H17	1.091137
C9	C12	1.509024
C9	H20	1.092694
C9	H19	1.089565
C10	H22	1.092758
C10	C13	1.507324
C10	H21	1.092010
C11	H24	1.090941
C11	C14	1.517773
C11	H23	1.090300
C12	H25	1.090252
C12	H27	1.089496
C12	H26	1.090746
C13	H29	1.090161
C13	H28	1.090377
C13	H30	1.090423
C14	H33	1.090767
C14	H31	1.090215
C14	H32	1.090746

Solvation input


CPCM Dielectric	-0.01696977Eh
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	-2002.88475145	Eh
Nuclear Repulsion	1507.95087145	Eh
Electronic Energy	-3510.83562290	Eh
One Electron Energy	-5759.13216083	Eh
Two Electron Energy	2248.29653794	Eh
Potential Energy	-4000.72013453	Eh
Kinetic Energy	1997.83538308	Eh
Virial Ratio	2.00252742
Dispersion correction	-0.014329353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.02655	-0.83146	1.19509
y	3.38971	-3.83386	-0.44415
z	-0.90886	-0.11472	-1.02359
μ [Debye]			4.15585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88475145	Eh
Final Single Point Energy	-2002.8990808
CPCM Dielectric	-0.01696977	Eh
Nuclear Repulsion	1507.95087145	Eh
Dispersion correction	-0.014329353	Eh

Report data

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