Disulfoton_CONF1018_octanol

Title:	Disulfoton_CONF1018_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384707
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_CONF1018_octanol
S	-0.023280	-0.622045	-1.041227
S	-3.881829	0.199881	0.995013
S	0.903125	0.646238	2.002677
P	1.361501	0.388780	0.151995
O	2.674553	-0.467313	-0.176920
O	1.685790	1.783658	-0.544470
C	-1.599542	0.181099	-0.552041
C	-2.283586	-0.553939	0.582614
C	2.933436	-1.748137	0.429017
C	2.118990	1.930976	-1.912637
C	-4.951587	-0.527740	-0.284572
C	4.424920	-1.940329	0.517000
C	3.606184	2.174451	-1.987125
C	-5.335700	-1.968359	-0.010994
H	-2.205368	0.169178	-1.458444
H	-1.413347	1.225097	-0.302024
H	-1.674302	-0.505173	1.485032
H	-2.424643	-1.608957	0.343078
H	2.479488	-1.787407	1.421938
H	2.472203	-2.524091	-0.184956
H	1.830410	1.060502	-2.506611
H	1.567110	2.786154	-2.302424
H	-5.840499	0.105157	-0.309934
H	-4.470726	-0.423023	-1.258800
H	4.634912	-2.919050	0.949204
H	4.894524	-1.902126	-0.466523
H	4.886509	-1.186000	1.154616
H	4.180906	1.307765	-1.662374
H	3.878332	2.385910	-3.022117
H	3.901632	3.034346	-1.385349
H	-5.971769	-2.348699	-0.813202
H	-4.463029	-2.619884	0.048017
H	-5.886891	-2.059058	0.924989

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	2.088819
S1	C7	1.835469
S2	C8	1.814579
S2	C11	1.819657
S3	P4	1.923907
P4	O5	1.601620
P4	O6	1.592455
O5	C9	1.440378
O6	C10	1.442652
C7	H15	1.090291
C7	H16	1.089545
C7	C8	1.515137
C8	H17	1.089937
C8	H18	1.091026
C9	C12	1.506387
C9	H20	1.091697
C9	H19	1.092476
C10	H21	1.092615
C10	C13	1.508832
C10	H22	1.089878
C11	C14	1.515840
C11	H23	1.091497
C11	H24	1.091473
C12	H25	1.090317
C12	H27	1.090243
C12	H26	1.090553
C13	H29	1.090866
C13	H30	1.090341
C13	H28	1.089455
C14	H32	1.090652
C14	H31	1.092145
C14	H33	1.090001

Solvation input


CPCM Dielectric	-0.01968295Eh
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	-2002.88484883	Eh
Nuclear Repulsion	1491.98546028	Eh
Electronic Energy	-3494.87030911	Eh
One Electron Energy	-5727.27233567	Eh
Two Electron Energy	2232.40202657	Eh
Potential Energy	-4000.71940629	Eh
Kinetic Energy	1997.83455747	Eh
Virial Ratio	2.00252788
Dispersion correction	-0.013981085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89813	1.13287	0.23474
y	-7.84320	6.68191	-1.16129
z	-9.45148	7.03424	-2.41725
μ [Debye]			6.84248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88484883	Eh
Final Single Point Energy	-2002.89882991
CPCM Dielectric	-0.01968295	Eh
Nuclear Repulsion	1491.98546028	Eh
Dispersion correction	-0.013981085	Eh

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