Phenothrin_RR_CONF291_octanol

Title:	Phenothrin_RR_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461773
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF291_octanol
O	0.154211	-2.825856	0.296741
O	0.304359	-2.547341	-1.910991
O	1.848929	1.806681	1.425164
C	-2.856287	-3.170646	-0.140706
C	-2.556177	-1.780949	0.304032
C	-1.822352	-2.353827	-0.901346
C	-4.132638	-3.433546	-0.904727
C	-2.454142	-4.333059	0.734675
C	-3.519268	-0.662453	0.135579
C	-0.367339	-2.587898	-0.905718
C	-3.187180	0.625379	0.010905
C	-4.233300	1.691615	-0.099135
C	-1.771773	1.114359	-0.019213
C	1.574366	-2.933374	0.393755
C	2.247407	-1.600236	0.227262
C	1.738566	-0.478950	0.877658
C	3.381423	-1.476026	-0.563676
C	2.368333	0.745184	0.733896
C	4.016026	-0.246368	-0.683949
C	3.517634	0.872501	-0.037615
C	1.590281	2.981896	0.779737
C	1.283245	3.050882	-0.574276
C	1.597418	4.131164	1.560592
C	0.995904	4.285057	-1.141234
C	1.298972	5.354666	0.980911
C	1.003288	5.440619	-0.373114
H	-1.942129	-1.719377	1.198669
H	-2.162581	-1.996597	-1.866839
H	-4.399084	-2.618029	-1.577228
H	-4.969074	-3.586575	-0.219247
H	-4.034967	-4.337388	-1.509264
H	-2.174118	-5.202117	0.135784
H	-3.302530	-4.626961	1.356417
H	-1.629946	-4.104814	1.405785
H	-4.574447	-0.921018	0.156237
H	-4.120367	2.437307	0.692593
H	-5.243548	1.286727	-0.037502
H	-4.142779	2.232212	-1.045151
H	-1.627783	1.829210	-0.832213
H	-1.044086	0.314521	-0.145163
H	-1.525325	1.645467	0.904090
H	1.962888	-3.661220	-0.321114
H	1.749722	-3.328272	1.394861
H	0.853667	-0.547820	1.499364
H	3.771308	-2.339270	-1.088778
H	4.904804	-0.155725	-1.294743
H	4.015079	1.829285	-0.135844
H	1.259474	2.160063	-1.188641
H	1.832816	4.063146	2.615440
H	0.759766	4.336000	-2.196344
H	1.306555	6.246817	1.593707
H	0.778650	6.397960	-0.824396

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	C10	1.332121
O1	C14	1.427520
O2	C10	1.209709
O3	C21	1.365505
O3	C18	1.369090
C4	C5	1.489670
C4	C8	1.509707
C4	C7	1.510601
C4	C6	1.521443
C5	C9	1.485582
C5	H27	1.086840
C5	C6	1.523031
C6	H28	1.084226
C6	C10	1.473727
C7	H30	1.092211
C7	H29	1.090100
C7	H31	1.091758
C8	H32	1.091946
C8	H33	1.092110
C8	H34	1.087099
C9	C11	1.335791
C9	H35	1.086593
C11	C13	1.497794
C11	C12	1.497777
C12	H38	1.093337
C12	H37	1.090107
C12	H36	1.093455
C13	H39	1.092114
C13	H40	1.088638
C13	H41	1.093298
C14	C15	1.502651
C14	H43	1.090370
C14	H42	1.091672
C15	C16	1.392558
C15	C17	1.388165
C16	C18	1.384116
C16	H44	1.083655
C17	H45	1.083020
C17	C19	1.388973
C18	C20	1.390083
C19	H46	1.082225
C19	C20	1.384922
C20	H47	1.082837
C21	C23	1.389461
C21	C22	1.390101
C22	H48	1.082390
C22	C24	1.388234
C23	H49	1.082933
C23	C25	1.386383
C24	C26	1.387583
C24	H50	1.082411
C25	H51	1.082363
C25	C26	1.388597
C26	H52	1.081952

Solvation input


CPCM Dielectric	-0.02556308Eh
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	-1117.86668390	Eh
Nuclear Repulsion	2305.01124182	Eh
Electronic Energy	-3422.87792571	Eh
One Electron Energy	-6099.49459155	Eh
Two Electron Energy	2676.61666583	Eh
Potential Energy	-2230.68158235	Eh
Kinetic Energy	1112.81489845	Eh
Virial Ratio	2.00453965
Dispersion correction	-0.027498713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.86652	22.52269	-0.34383
y	-4.24879	4.34745	0.09866
z	-1.27596	1.89652	0.62057
μ [Debye]			1.82064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8666839	Eh
Final Single Point Energy	-1117.89418261
CPCM Dielectric	-0.02556308	Eh
Nuclear Repulsion	2305.01124182	Eh
Dispersion correction	-0.027498713	Eh

Report data

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