Ethion_CONF178_octanol

Title:	Ethion_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384148
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_CONF178_octanol
S	-0.993710	1.377053	0.885297
S	1.098445	-0.800047	1.530533
S	-2.821047	-1.473549	1.300452
S	3.014271	1.999442	1.223626
P	-2.117551	-0.179950	0.060056
P	2.416063	0.375541	0.388225
O	-3.166957	0.669780	-0.799449
O	-1.142752	-0.734359	-1.072753
O	3.583143	-0.684461	0.143504
O	1.716106	0.512648	-1.037940
C	-0.039261	0.472958	2.131085
C	-4.528807	0.896845	-0.381072
C	-1.264645	-2.062775	-1.617339
C	3.424249	-1.851006	-0.699029
C	1.432271	1.749568	-1.714299
C	-4.641650	1.909906	0.730742
C	-2.478473	-2.221141	-2.499754
C	4.582726	-2.775980	-0.435694
C	2.524080	2.086010	-2.697406
H	0.509548	1.230485	2.691222
H	-0.714660	-0.033649	2.820951
H	-5.035399	1.247820	-1.279083
H	-4.981884	-0.053317	-0.091263
H	-0.347417	-2.209683	-2.185509
H	-1.272807	-2.787514	-0.800637
H	2.476994	-2.352228	-0.482366
H	3.405763	-1.536196	-1.743249
H	0.479292	1.593712	-2.218284
H	1.298602	2.552046	-0.987825
H	-5.698605	2.098445	0.924178
H	-4.197370	1.552518	1.659936
H	-4.177852	2.859134	0.462575
H	-2.451468	-3.206850	-2.965128
H	-3.408771	-2.153106	-1.935371
H	-2.497299	-1.477165	-3.296131
H	4.599639	-3.115049	0.599871
H	4.487711	-3.654652	-1.073916
H	5.535864	-2.299173	-0.663796
H	3.473933	2.267620	-2.194149
H	2.664035	1.292459	-3.432214
H	2.252760	2.995061	-3.235873

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	1.811173
S1	P5	2.090048
S2	C11	1.809856
S2	P6	2.103091
S3	P5	1.925328
S4	P6	1.921666
P5	O8	1.594007
P5	O7	1.600638
P6	O10	1.594580
P6	O9	1.595484
O7	C12	1.442648
O8	C13	1.440875
O9	C14	1.447735
O10	C15	1.438052
C11	H20	1.090317
C11	H21	1.090289
C12	H23	1.091822
C12	C16	1.508362
C12	H22	1.089148
C13	H25	1.091932
C13	C17	1.509011
C13	H24	1.088901
C14	C18	1.505653
C14	H27	1.090799
C14	H26	1.093370
C15	H29	1.090689
C15	C19	1.507229
C15	H28	1.089248
C16	H30	1.090925
C16	H31	1.090189
C16	H32	1.089980
C17	H33	1.090378
C17	H35	1.089987
C17	H34	1.090235
C18	H36	1.089793
C18	H38	1.089884
C18	H37	1.090147
C19	H39	1.090170
C19	H40	1.090529
C19	H41	1.090841

Solvation input


CPCM Dielectric	-0.02255211Eh
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	-2932.92525877	Eh
Nuclear Repulsion	2763.03461197	Eh
Electronic Energy	-5695.95987074	Eh
One Electron Energy	-9548.94052062	Eh
Two Electron Energy	3852.98064988	Eh
Potential Energy	-5858.68131733	Eh
Kinetic Energy	2925.75605856	Eh
Virial Ratio	2.00245038
Dispersion correction	-0.023285960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57221	3.34277	-1.22944
y	-5.60848	4.83060	-0.77788
z	-19.89203	17.76881	-2.12322
μ [Debye]			6.54220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92525877	Eh
Final Single Point Energy	-2932.94854473
CPCM Dielectric	-0.02255211	Eh
Nuclear Repulsion	2763.03461197	Eh
Dispersion correction	-0.023285960	Eh

Report data

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