Ethion_CONF22_octanol

Title:	Ethion_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384141
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF22_octanol
S	-0.758239	-1.432803	0.624883
S	0.428835	1.391313	0.928570
S	-3.623708	0.216309	1.463047
S	3.287690	-0.449304	1.187924
P	-2.607617	-0.609039	0.056584
P	2.217339	0.713823	0.087927
O	-2.330287	0.407784	-1.135169
O	-3.239565	-1.871612	-0.692271
O	1.728753	0.111312	-1.306784
O	2.865317	2.104859	-0.360868
C	-0.148136	-0.130235	1.724246
C	-1.657116	0.050041	-2.359719
C	-4.178731	-2.775147	-0.073905
C	2.483174	-0.888098	-2.022960
C	3.892074	2.780270	0.394862
C	-1.103171	1.306132	-2.979557
C	-3.521028	-3.740358	0.880118
C	3.755846	-0.341444	-2.619394
C	3.356713	3.468660	1.625528
H	-0.934070	0.165526	2.420631
H	0.662541	-0.572366	2.304955
H	-0.857903	-0.666591	-2.156682
H	-2.377616	-0.428870	-3.025113
H	-4.957464	-2.196844	0.427439
H	-4.638601	-3.304721	-0.906820
H	2.687497	-1.729234	-1.357494
H	1.805202	-1.235063	-2.801470
H	4.677572	2.067291	0.654585
H	4.314723	3.502784	-0.301770
H	-0.591743	1.049969	-3.907978
H	-1.893351	2.018005	-3.220384
H	-0.383889	1.795076	-2.323111
H	-4.270057	-4.455187	1.224041
H	-2.720497	-4.302596	0.398213
H	-3.117018	-3.239620	1.760163
H	3.561986	0.519349	-3.259439
H	4.479776	-0.054926	-1.855270
H	4.218717	-1.116756	-3.231969
H	2.554166	4.165307	1.381589
H	2.991719	2.758752	2.368356
H	4.164465	4.039169	2.086741

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	C11	1.810389
S1	P5	2.102796
S2	C11	1.811382
S2	P6	2.089119
S3	P5	1.921400
S4	P6	1.925749
P5	O7	1.590948
P5	O8	1.598197
P6	O10	1.598835
P6	O9	1.595918
O7	C12	1.442450
O8	C13	1.442493
O9	C14	1.442525
O10	C15	1.442754
C11	H21	1.090825
C11	H20	1.090926
C12	C16	1.506260
C12	H23	1.091433
C12	H22	1.092487
C13	H24	1.091882
C13	H25	1.088888
C13	C17	1.508100
C14	H27	1.089086
C14	C18	1.508064
C14	H26	1.091835
C15	H29	1.089016
C15	H28	1.092155
C15	C19	1.508321
C16	H30	1.090479
C16	H31	1.090479
C16	H32	1.089658
C17	H35	1.090157
C17	H33	1.091012
C17	H34	1.090502
C18	H37	1.090895
C18	H36	1.090048
C18	H38	1.091149
C19	H41	1.091174
C19	H39	1.090369
C19	H40	1.090405

Solvation input


CPCM Dielectric	-0.02163135Eh
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	-2932.92842974	Eh
Nuclear Repulsion	2732.22249987	Eh
Electronic Energy	-5665.15092962	Eh
One Electron Energy	-9487.37623754	Eh
Two Electron Energy	3822.22530792	Eh
Potential Energy	-5858.67868471	Eh
Kinetic Energy	2925.75025497	Eh
Virial Ratio	2.00245345
Dispersion correction	-0.023409446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.39424	-8.33940	1.05485
y	-1.31865	0.53220	-0.78644
z	-13.02933	11.42454	-1.60479
μ [Debye]			5.27480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92842974	Eh
Final Single Point Energy	-2932.95183919
CPCM Dielectric	-0.02163135	Eh
Nuclear Repulsion	2732.22249987	Eh
Dispersion correction	-0.023409446	Eh

Report data

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