Disulfoton_CONF867_octanol

Title:	Disulfoton_CONF867_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384571
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_CONF867_octanol
S	0.210677	0.145632	1.870722
S	-3.817801	-0.483137	0.044475
S	3.206624	0.607800	0.657721
P	1.363445	0.372470	0.151022
O	0.996997	-0.828128	-0.835954
O	0.693384	1.528439	-0.727744
C	-1.358972	-0.605706	1.294577
C	-2.215679	0.284834	0.420127
C	1.763197	-2.045485	-0.903702
C	0.709170	2.901286	-0.298026
C	-3.332512	-1.900238	-0.989396
C	1.560481	-2.940361	0.293816
C	1.766540	3.680686	-1.040450
C	-2.614734	-1.532623	-2.272261
H	-1.881330	-0.836261	2.224705
H	-1.125914	-1.553284	0.812567
H	-1.714644	0.552292	-0.508449
H	-2.453046	1.215856	0.937427
H	1.418416	-2.533963	-1.813943
H	2.818852	-1.799641	-1.034439
H	-0.286326	3.290671	-0.510711
H	0.859726	2.969793	0.782630
H	-2.743359	-2.604348	-0.399822
H	-4.276039	-2.402508	-1.212220
H	0.506882	-3.172891	0.451459
H	2.083815	-3.881363	0.119123
H	1.964207	-2.503954	1.207483
H	2.768595	3.328430	-0.797511
H	1.626103	3.615318	-2.119922
H	1.701167	4.732365	-0.759002
H	-2.421030	-2.432601	-2.859369
H	-3.211358	-0.854357	-2.882195
H	-1.650635	-1.060506	-2.083212

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	1.833098
S1	P4	2.082714
S2	C8	1.815954
S2	C11	1.820047
S3	P4	1.925989
P4	O5	1.596822
P4	O6	1.599211
O5	C9	1.440004
O6	C10	1.438616
C7	H15	1.091399
C7	C8	1.513827
C7	H16	1.088372
C8	H18	1.091212
C8	H17	1.088496
C9	H20	1.091760
C9	H19	1.089047
C9	C12	1.508624
C10	H22	1.093242
C10	C13	1.508870
C10	H21	1.089894
C11	H24	1.091865
C11	H23	1.091086
C11	C14	1.515285
C12	H25	1.090409
C12	H26	1.090817
C12	H27	1.090061
C13	H30	1.090649
C13	H28	1.089595
C13	H29	1.090530
C14	H31	1.091869
C14	H32	1.089965
C14	H33	1.090010

Solvation input


CPCM Dielectric	-0.01866864Eh
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	-2002.88417318	Eh
Nuclear Repulsion	1554.86148708	Eh
Electronic Energy	-3557.74566027	Eh
One Electron Energy	-5852.41361669	Eh
Two Electron Energy	2294.66795642	Eh
Potential Energy	-4000.72476127	Eh
Kinetic Energy	1997.84058809	Eh
Virial Ratio	2.00252452
Dispersion correction	-0.017036292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.17375	6.23152	-0.94222
y	-5.86462	5.02317	-0.84146
z	-10.62482	9.89531	-0.72950
μ [Debye]			3.70790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88417318	Eh
Final Single Point Energy	-2002.90120947
CPCM Dielectric	-0.01866864	Eh
Nuclear Repulsion	1554.86148708	Eh
Dispersion correction	-0.017036292	Eh

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