Disulfoton_CONF221_octanol

Title:	Disulfoton_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384663
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_CONF221_octanol
S	0.294437	-0.913206	-1.346672
S	-3.921848	-1.243746	-0.021037
S	-0.130696	1.339853	1.185974
P	1.107383	0.275997	0.166505
O	1.957017	-0.675300	1.122286
O	2.252262	1.044038	-0.647975
C	-1.230872	-1.528527	-0.531078
C	-2.435256	-0.685820	-0.897001
C	2.967683	-1.596794	0.661730
C	1.967676	2.142596	-1.535749
C	-3.686987	-0.425834	1.586677
C	4.351529	-1.042815	0.888860
C	3.214730	2.975863	-1.672296
C	-4.028282	1.049972	1.572160
H	-1.063107	-1.564918	0.544503
H	-1.352543	-2.554724	-0.875578
H	-2.648433	-0.770176	-1.963541
H	-2.258665	0.368762	-0.682416
H	2.814307	-2.507267	1.240722
H	2.809529	-1.850171	-0.389180
H	1.654773	1.742061	-2.502323
H	1.144659	2.738034	-1.133156
H	-4.330512	-0.962194	2.285945
H	-2.660368	-0.587331	1.919525
H	4.554517	-0.173958	0.263723
H	4.503975	-0.765830	1.932291
H	5.084953	-1.811283	0.639561
H	3.020766	3.798892	-2.360676
H	3.516284	3.403071	-0.715931
H	4.045297	2.394814	-2.074280
H	-5.077291	1.211982	1.324079
H	-3.843573	1.487900	2.555687
H	-3.420595	1.600489	0.853253

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	2.089208
S1	C7	1.835860
S2	C8	1.813436
S2	C11	1.819034
S3	P4	1.924564
P4	O6	1.601253
P4	O5	1.593851
O5	C9	1.443159
O6	C10	1.440820
C7	H15	1.089194
C7	H16	1.089295
C7	C8	1.514792
C8	H17	1.090902
C8	H18	1.090584
C9	C12	1.507816
C9	H20	1.092531
C9	H19	1.089824
C10	C13	1.506029
C10	H22	1.092696
C10	H21	1.092063
C11	H24	1.091245
C11	C14	1.514826
C11	H23	1.091230
C12	H26	1.090279
C12	H25	1.089455
C12	H27	1.091148
C13	H29	1.089989
C13	H28	1.090351
C13	H30	1.090436
C14	H31	1.090051
C14	H32	1.092348
C14	H33	1.090495

Solvation input


CPCM Dielectric	-0.01683207Eh
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	-2002.88503331	Eh
Nuclear Repulsion	1524.66790089	Eh
Electronic Energy	-3527.55293420	Eh
One Electron Energy	-5792.60360240	Eh
Two Electron Energy	2265.05066820	Eh
Potential Energy	-4000.72673595	Eh
Kinetic Energy	1997.84170264	Eh
Virial Ratio	2.00252439
Dispersion correction	-0.015171612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.20274	-3.78442	1.41833
y	4.40314	-4.82768	-0.42454
z	0.13928	-1.09601	-0.95672
μ [Debye]			4.48050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88503331	Eh
Final Single Point Energy	-2002.90020492
CPCM Dielectric	-0.01683207	Eh
Nuclear Repulsion	1524.66790089	Eh
Dispersion correction	-0.015171612	Eh

Report data

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