Disulfoton_CONF1183_octanol

Title:	Disulfoton_CONF1183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384689
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_CONF1183_octanol
S	-0.416058	0.965033	1.243871
S	-3.337854	-1.313702	-1.216877
S	2.823502	0.773241	1.811760
P	1.429077	0.303666	0.569537
O	1.196069	-1.248747	0.277192
O	1.596499	0.856311	-0.930077
C	-1.567197	0.484119	-0.107529
C	-2.136714	-0.907899	0.080468
C	2.278667	-2.202688	0.225479
C	1.884791	2.243074	-1.184529
C	-4.824900	-0.464570	-0.606296
C	3.140847	-2.051319	-1.003102
C	2.491326	2.358311	-2.558307
C	-5.495358	-1.164326	0.558465
H	-1.062874	0.587895	-1.067344
H	-2.352312	1.240687	-0.070951
H	-2.601406	-1.017191	1.061408
H	-1.351826	-1.660075	0.014082
H	2.873697	-2.119579	1.137241
H	1.784978	-3.173100	0.235845
H	0.957300	2.815856	-1.113456
H	2.574394	2.622780	-0.426464
H	-4.574921	0.568302	-0.356802
H	-5.499203	-0.419452	-1.463468
H	3.850507	-2.879475	-1.034974
H	2.548745	-2.085582	-1.917742
H	3.719011	-1.127161	-0.992448
H	2.704396	3.406925	-2.767953
H	3.429414	1.806684	-2.626248
H	1.814752	1.994548	-3.332175
H	-4.839696	-1.229657	1.427455
H	-6.387267	-0.614179	0.865550
H	-5.800698	-2.175588	0.290096

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	1.839207
S1	P4	2.072838
S2	C11	1.818004
S2	C8	1.813978
S3	P4	1.925627
P4	O5	1.596792
P4	O6	1.606950
O5	C9	1.443848
O6	C10	1.439086
C7	H16	1.090935
C7	H15	1.089200
C7	C8	1.515720
C8	H18	1.089140
C8	H17	1.090929
C9	H20	1.088823
C9	H19	1.091915
C9	C12	1.508535
C10	C13	1.506131
C10	H22	1.092882
C10	H21	1.092415
C11	H23	1.091587
C11	H24	1.091542
C11	C14	1.515203
C12	H27	1.090163
C12	H26	1.090103
C12	H25	1.091089
C13	H28	1.090386
C13	H30	1.090389
C13	H29	1.090375
C14	H31	1.090552
C14	H32	1.092000
C14	H33	1.089911

Solvation input


CPCM Dielectric	-0.01860603Eh
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	-2002.88679073	Eh
Nuclear Repulsion	1502.82513206	Eh
Electronic Energy	-3505.71192279	Eh
One Electron Energy	-5748.74747184	Eh
Two Electron Energy	2243.03554905	Eh
Potential Energy	-4000.72049384	Eh
Kinetic Energy	1997.83370311	Eh
Virial Ratio	2.00252928
Dispersion correction	-0.014517119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.91671	7.89151	-1.02520
y	-3.08850	3.19632	0.10782
z	-11.88069	10.67382	-1.20687
μ [Debye]			4.03434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88679073	Eh
Final Single Point Energy	-2002.90130785
CPCM Dielectric	-0.01860603	Eh
Nuclear Repulsion	1502.82513206	Eh
Dispersion correction	-0.014517119	Eh

Report data

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