Ethion_CONF228_octanol

Title:	Ethion_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384140
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_CONF228_octanol
S	-1.002080	1.217804	1.079953
S	0.751339	-1.304191	1.290567
S	-3.296750	-1.321049	1.129034
S	2.902870	1.345643	1.286597
P	-2.372180	-0.001160	0.074119
P	2.191943	-0.149581	0.299066
O	-3.263325	1.115738	-0.643803
O	-1.488902	-0.536666	-1.137669
O	3.146964	-1.387183	-0.024902
O	1.604053	0.205243	-1.144404
C	-0.180312	-0.005092	2.134774
C	-4.547172	1.544594	-0.149241
C	-1.845246	-1.685542	-1.932145
C	4.349444	-1.212930	-0.808272
C	1.361874	1.532171	-1.644657
C	-4.437219	2.457001	1.046550
C	-0.598221	-2.209321	-2.597085
C	5.562811	-1.086808	0.078583
C	2.454252	1.946078	-2.598028
H	0.479946	0.565906	2.788432
H	-0.913375	-0.517366	2.758495
H	-5.007762	2.061009	-0.990266
H	-5.156863	0.668584	0.080410
H	-2.292644	-2.449869	-1.293516
H	-2.589679	-1.382869	-2.671382
H	4.414097	-2.099432	-1.438174
H	4.259053	-0.349948	-1.472525
H	0.395677	1.491062	-2.146101
H	1.278817	2.239113	-0.818593
H	-4.035069	1.943124	1.919969
H	-3.815861	3.327495	0.835245
H	-5.434452	2.814609	1.306362
H	-0.863022	-3.066028	-3.217451
H	-0.135023	-1.462919	-3.242954
H	0.134733	-2.541699	-1.862018
H	5.667108	-1.948192	0.738628
H	6.455428	-1.034424	-0.546078
H	5.525772	-0.183444	0.686457
H	3.415594	2.038381	-2.091311
H	2.558676	1.240407	-3.422940
H	2.207924	2.920140	-3.023001

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	P5	2.091590
S1	C11	1.812022
S2	P6	2.095600
S2	C11	1.807849
S3	P5	1.926080
S4	P6	1.927778
P5	O7	1.599066
P5	O8	1.592287
P6	O10	1.598474
P6	O9	1.596458
O7	C12	1.441101
O8	C13	1.441558
O9	C14	1.445680
O10	C15	1.438625
C11	H21	1.090337
C11	H20	1.090527
C12	H22	1.089105
C12	H23	1.091722
C12	C16	1.508142
C13	H24	1.091883
C13	H25	1.091908
C13	C17	1.507170
C14	C18	1.508204
C14	H26	1.089423
C14	H27	1.092767
C15	H29	1.090434
C15	C19	1.507821
C15	H28	1.089345
C16	H31	1.090181
C16	H30	1.090255
C16	H32	1.090807
C17	H35	1.089963
C17	H33	1.090376
C17	H34	1.090328
C18	H38	1.089472
C18	H36	1.090192
C18	H37	1.090739
C19	H39	1.090624
C19	H40	1.090576
C19	H41	1.090906

Solvation input


CPCM Dielectric	-0.02080525Eh
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	-2932.92600158	Eh
Nuclear Repulsion	2766.31227890	Eh
Electronic Energy	-5699.23828047	Eh
One Electron Energy	-9555.89832729	Eh
Two Electron Energy	3856.66004682	Eh
Potential Energy	-5858.68282882	Eh
Kinetic Energy	2925.75682725	Eh
Virial Ratio	2.00245037
Dispersion correction	-0.023948278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.04037	-6.24675	-0.20638
y	3.97133	-3.52338	0.44795
z	-17.69549	15.77499	-1.92050
μ [Debye]			5.03992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92600158	Eh
Final Single Point Energy	-2932.94994986
CPCM Dielectric	-0.02080525	Eh
Nuclear Repulsion	2766.3122789	Eh
Dispersion correction	-0.023948278	Eh

Report data

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