Phenothrin_RR_CONF129_octanol

Title:	Phenothrin_RR_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417478
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF129_octanol
O	0.436856	-2.809331	0.339043
O	-0.278148	-1.029475	1.487522
O	2.873479	2.290816	-0.137413
C	-3.150949	-2.072723	0.795691
C	-2.710563	-1.097382	-0.238255
C	-1.803884	-2.273769	0.127252
C	-4.191023	-3.107662	0.436698
C	-3.239903	-1.620522	2.232950
C	-3.289360	-1.002014	-1.599055
C	-0.508142	-1.957935	0.747463
C	-2.685684	-0.380928	-2.616822
C	-3.332854	-0.264233	-3.961894
C	-1.333286	0.257799	-2.491494
C	1.804537	-2.451471	0.586085
C	2.198075	-1.308385	-0.306409
C	2.411423	-0.044571	0.226332
C	2.270300	-1.497502	-1.684782
C	2.659041	1.029487	-0.619231
C	2.549379	-0.424872	-2.516599
C	2.729618	0.847713	-1.991756
C	2.099324	2.770410	0.883614
C	0.741484	2.489252	0.987339
C	2.719673	3.606889	1.801305
C	0.013467	3.045828	2.028951
C	1.975421	4.166131	2.829929
C	0.621897	3.884145	2.953379
H	-2.351584	-0.155429	0.168919
H	-1.769762	-3.080337	-0.596011
H	-5.197525	-2.697429	0.541623
H	-4.115625	-3.968691	1.103515
H	-4.086829	-3.475596	-0.584002
H	-2.554650	-0.810429	2.470118
H	-3.035328	-2.446382	2.917312
H	-4.251003	-1.264710	2.441950
H	-4.270251	-1.439087	-1.762069
H	-3.400795	0.780980	-4.275937
H	-4.338094	-0.685393	-3.974904
H	-2.741532	-0.776151	-4.725999
H	-0.768017	0.163303	-3.419693
H	-0.731815	-0.174253	-1.693705
H	-1.422981	1.328905	-2.291934
H	2.370498	-3.351729	0.350189
H	1.966986	-2.216798	1.639132
H	2.362976	0.100175	1.298591
H	2.107487	-2.481453	-2.107690
H	2.610980	-0.572017	-3.587089
H	2.926516	1.691689	-2.640854
H	0.247761	1.846255	0.269707
H	3.777376	3.819073	1.706868
H	-1.042423	2.822068	2.111411
H	2.462629	4.818886	3.542804
H	0.045737	4.314601	3.761786

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.435146
O1	C10	1.335928
O2	C10	1.209389
O3	C18	1.367144
O3	C21	1.368146
C4	C8	1.509342
C4	C5	1.488044
C4	C7	1.510539
C4	C6	1.517173
C5	C9	1.481849
C5	C6	1.529558
C5	H27	1.087167
C6	H28	1.083894
C6	C10	1.470837
C7	H29	1.091946
C7	H31	1.089982
C7	H30	1.091650
C8	H34	1.092065
C8	H33	1.091901
C8	H32	1.087231
C9	C11	1.336421
C9	H35	1.086165
C11	C13	1.500886
C11	C12	1.497219
C12	H38	1.093425
C12	H36	1.093485
C12	H37	1.089978
C13	H41	1.093223
C13	H40	1.088533
C13	H39	1.090877
C14	H43	1.091040
C14	H42	1.089231
C14	C15	1.502685
C15	C16	1.388004
C15	C17	1.393160
C16	C18	1.389206
C16	H44	1.083069
C17	C19	1.385763
C17	H45	1.083291
C18	C20	1.386307
C19	C20	1.388315
C19	H46	1.082310
C20	H47	1.082771
C21	C23	1.388051
C21	C22	1.390517
C22	H48	1.082683
C22	C24	1.387350
C23	C25	1.387346
C23	H49	1.082902
C24	C26	1.388355
C24	H50	1.082484
C25	C26	1.388086
C25	H51	1.082429
C26	H52	1.082023

Solvation input


CPCM Dielectric	-0.02364093Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86686834	Eh
Nuclear Repulsion	2332.65653229	Eh
Electronic Energy	-3450.52340062	Eh
One Electron Energy	-6155.25738593	Eh
Two Electron Energy	2704.73398531	Eh
Potential Energy	-2230.68272867	Eh
Kinetic Energy	1112.81586034	Eh
Virial Ratio	2.00453894
Dispersion correction	-0.027788954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.99195	23.46219	-0.52976
y	-7.33318	6.56309	-0.77008
z	-7.06266	6.38137	-0.68129
μ [Debye]			2.93996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86686834	Eh
Final Single Point Energy	-1117.89465729
CPCM Dielectric	-0.02364093	Eh
Nuclear Repulsion	2332.65653229	Eh
Dispersion correction	-0.027788954	Eh

Report data

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