Ethion_CONF161_octanol

Title:	Ethion_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384150
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_CONF161_octanol
S	-0.536166	-1.330006	0.815081
S	0.415015	1.580928	0.671108
S	-3.520126	0.136210	1.534556
S	3.369256	-0.038283	1.199511
P	-2.473932	-0.780694	0.208163
P	2.279863	0.957835	-0.039774
O	-2.345168	0.063082	-1.132254
O	-2.984158	-2.197271	-0.327964
O	1.881053	0.225844	-1.400153
O	2.886107	2.331756	-0.588072
C	-0.037615	0.164195	1.705355
C	-1.609148	-0.386287	-2.291091
C	-3.437858	-3.233688	0.570834
C	2.860936	-0.526338	-2.153458
C	3.819920	3.141602	0.153336
C	-1.197141	0.822455	-3.089084
C	-4.943379	-3.295486	0.597731
C	2.628742	-2.005504	-1.985739
C	3.170638	3.906132	1.280098
H	-0.848413	0.500306	2.353527
H	0.804501	-0.113967	2.340016
H	-0.732307	-0.959288	-1.981981
H	-2.253704	-1.043781	-2.876444
H	-3.010771	-4.160828	0.190387
H	-3.036509	-3.075001	1.574950
H	2.733012	-0.219110	-3.191059
H	3.874997	-0.253523	-1.852596
H	4.629651	2.509947	0.523803
H	4.238682	3.822393	-0.586349
H	-0.647014	0.494257	-3.971621
H	-2.061257	1.394073	-3.428849
H	-0.547861	1.481168	-2.513247
H	-5.254778	-4.134090	1.221877
H	-5.375018	-2.386830	1.016467
H	-5.355157	-3.451373	-0.399689
H	1.621926	-2.289289	-2.294189
H	3.335997	-2.553477	-2.609639
H	2.778005	-2.318967	-0.952607
H	2.340773	4.519343	0.928262
H	2.808351	3.248400	2.070413
H	3.912478	4.572583	1.722208

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	1.809358
S1	P5	2.103576
S2	C11	1.811539
S2	P6	2.090755
S3	P5	1.922122
S4	P6	1.927396
P5	O7	1.589105
P5	O8	1.598266
P6	O10	1.598694
P6	O9	1.595460
O7	C12	1.444493
O8	C13	1.444937
O9	C14	1.446864
O10	C15	1.441368
C11	H21	1.090563
C11	H20	1.091096
C12	H22	1.092121
C12	C16	1.505855
C12	H23	1.091049
C13	C17	1.507029
C13	H24	1.089372
C13	H25	1.092937
C14	H27	1.092367
C14	H26	1.089665
C14	C18	1.506644
C15	H29	1.089023
C15	H28	1.091741
C15	C19	1.508531
C16	H30	1.090516
C16	H31	1.090360
C16	H32	1.089521
C17	H34	1.089637
C17	H33	1.090772
C17	H35	1.090279
C18	H36	1.090575
C18	H37	1.090750
C18	H38	1.089908
C19	H41	1.090846
C19	H39	1.090180
C19	H40	1.090166

Solvation input


CPCM Dielectric	-0.02186522Eh
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	-2932.92892614	Eh
Nuclear Repulsion	2721.82586047	Eh
Electronic Energy	-5654.75478662	Eh
One Electron Energy	-9466.53203301	Eh
Two Electron Energy	3811.77724639	Eh
Potential Energy	-5858.67343960	Eh
Kinetic Energy	2925.74451346	Eh
Virial Ratio	2.00245558
Dispersion correction	-0.023200671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.11202	-2.77991	1.33210
y	-4.40495	3.60331	-0.80164
z	-12.73909	11.27596	-1.46313
μ [Debye]			5.42654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92892614	Eh
Final Single Point Energy	-2932.95212681
CPCM Dielectric	-0.02186522	Eh
Nuclear Repulsion	2721.82586047	Eh
Dispersion correction	-0.023200671	Eh

Report data

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