Phenothrin_RS_CONF322_octanol

Title:	Phenothrin_RS_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410133
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_RS_CONF322_octanol
O	-1.878837	1.259974	-0.110715
O	-3.423077	1.845441	1.381670
O	2.925436	0.132547	-1.513284
C	-3.547488	-1.060333	-1.005420
C	-3.014087	-1.537460	0.303964
C	-3.723578	-0.178274	0.211959
C	-4.831499	-1.701783	-1.483621
C	-2.630029	-0.709277	-2.153275
C	-1.562945	-1.647855	0.592679
C	-3.010843	1.067414	0.549529
C	-1.035239	-1.724951	1.817730
C	0.438335	-1.898478	2.020642
C	-1.847279	-1.649620	3.073966
C	-1.073929	2.387685	0.249377
C	0.153355	2.361247	-0.612660
C	0.979223	1.239669	-0.618760
C	0.475966	3.458745	-1.401224
C	2.117156	1.230218	-1.412437
C	1.619996	3.438972	-2.187623
C	2.447455	2.328812	-2.196076
C	3.279025	-0.581209	-0.402615
C	3.423073	-1.953411	-0.559808
C	3.550581	0.023431	0.819006
C	3.841599	-2.724901	0.514515
C	3.958655	-0.763186	1.886956
C	4.104851	-2.136426	1.743862
H	-3.628234	-2.277877	0.809179
H	-4.722932	-0.169339	0.632017
H	-4.618488	-2.623509	-2.029028
H	-5.374813	-1.035771	-2.157160
H	-5.498208	-1.954088	-0.657740
H	-2.530866	-1.578927	-2.806202
H	-1.627163	-0.413093	-1.861254
H	-3.052526	0.099031	-2.752845
H	-0.889928	-1.708676	-0.257468
H	0.976387	-1.980362	1.076568
H	0.651754	-2.796816	2.606830
H	0.857896	-1.059660	2.581898
H	-1.846136	-2.612112	3.593962
H	-2.884396	-1.364901	2.902059
H	-1.414333	-0.925982	3.769549
H	-0.806218	2.324893	1.307442
H	-1.627313	3.316301	0.096850
H	0.729446	0.377906	-0.009725
H	-0.168378	4.329024	-1.405577
H	1.870211	4.295549	-2.799836
H	3.339598	2.306480	-2.809212
H	3.212238	-2.410759	-1.518619
H	3.453067	1.094639	0.943823
H	3.953484	-3.794063	0.387678
H	4.169919	-0.291461	2.838132
H	4.425676	-2.741049	2.581868

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	1.431529
O1	C10	1.324552
O2	C10	1.211496
O3	C18	1.366883
O3	C21	1.366769
C4	C5	1.492197
C4	C7	1.512884
C4	C6	1.513621
C4	C8	1.510809
C5	H27	1.086571
C5	C9	1.483697
C5	C6	1.535978
C6	C10	1.474342
C6	H28	1.084083
C7	H30	1.091978
C7	H31	1.090980
C7	H29	1.091980
C8	H34	1.091490
C8	H33	1.085699
C8	H32	1.091988
C9	C11	1.336102
C9	H35	1.086002
C11	C13	1.497736
C11	C12	1.497566
C12	H38	1.093003
C12	H37	1.093698
C12	H36	1.089716
C13	H39	1.093978
C13	H40	1.089141
C13	H41	1.093128
C14	H42	1.093212
C14	H43	1.091708
C14	C15	1.500011
C15	C17	1.389393
C15	C16	1.392850
C16	H44	1.084411
C16	C18	1.387409
C17	H45	1.082859
C17	C19	1.388387
C18	C20	1.389279
C19	C20	1.384635
C19	H46	1.082191
C20	H47	1.082753
C21	C22	1.388668
C21	C23	1.389853
C22	C24	1.387275
C22	H48	1.083022
C23	H49	1.082855
C23	C25	1.387735
C24	C26	1.388128
C24	H50	1.082457
C25	H51	1.082540
C25	C26	1.388394
C26	H52	1.082013

Solvation input


CPCM Dielectric	-0.02528168Eh
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	-1117.86443461	Eh
Nuclear Repulsion	2346.67313441	Eh
Electronic Energy	-3464.53756902	Eh
One Electron Energy	-6182.48158421	Eh
Two Electron Energy	2717.94401519	Eh
Potential Energy	-2230.66545618	Eh
Kinetic Energy	1112.80102157	Eh
Virial Ratio	2.00455015
Dispersion correction	-0.029317520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.15430	12.76998	0.61568
y	-13.07576	12.42729	-0.64847
z	4.86986	-5.01313	-0.14327
μ [Debye]			2.30182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86443461	Eh
Final Single Point Energy	-1117.89375213
CPCM Dielectric	-0.02528168	Eh
Nuclear Repulsion	2346.67313441	Eh
Dispersion correction	-0.029317520	Eh

Report data

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