Phenothrin_RR_CONF480_octanol

Title:	Phenothrin_RR_CONF480_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417362
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_CONF480_octanol
O	-0.283090	-2.190493	-1.189597
O	-1.591737	-0.384023	-1.067615
O	2.846636	2.824606	-0.562848
C	-2.958616	-2.276143	1.098765
C	-3.837058	-2.099100	-0.105723
C	-2.392905	-2.506182	-0.293663
C	-3.108239	-3.506105	1.960546
C	-2.569365	-1.048612	1.885393
C	-4.904110	-3.057518	-0.459761
C	-1.422441	-1.565047	-0.883296
C	-6.175707	-2.761160	-0.747810
C	-7.150928	-3.840021	-1.113418
C	-6.750403	-1.376911	-0.753320
C	0.788055	-1.398456	-1.696763
C	1.379733	-0.487316	-0.656556
C	1.858269	0.757044	-1.043422
C	1.501869	-0.886976	0.671189
C	2.448031	1.599558	-0.111113
C	2.075582	-0.028534	1.597086
C	2.550802	1.219257	1.220658
C	3.946442	3.437576	-0.027879
C	3.855883	4.799932	0.218824
C	5.133617	2.752375	0.202059
C	4.965330	5.482598	0.697510
C	6.230667	3.445405	0.692395
C	6.153826	4.809381	0.942243
H	-4.037744	-1.061749	-0.351421
H	-2.210143	-3.547480	-0.537810
H	-3.921273	-3.375763	2.678173
H	-2.193655	-3.686754	2.528958
H	-3.317046	-4.407227	1.385104
H	-3.286470	-0.889629	2.693441
H	-2.552176	-0.140666	1.285880
H	-1.584394	-1.169002	2.342046
H	-4.611998	-4.103374	-0.494716
H	-6.689019	-4.827313	-1.131155
H	-7.589231	-3.657021	-2.098484
H	-7.985472	-3.871439	-0.407507
H	-7.674535	-1.343716	-0.171156
H	-7.018450	-1.073518	-1.769139
H	-6.081865	-0.619801	-0.348191
H	0.469290	-0.831533	-2.574380
H	1.530667	-2.125022	-2.028958
H	1.765857	1.082781	-2.073238
H	1.147435	-1.858239	0.992367
H	2.154782	-0.332260	2.632984
H	2.985080	1.879955	1.960003
H	2.925234	5.320900	0.031007
H	5.210230	1.691563	-0.001894
H	4.893100	6.545944	0.886317
H	7.154989	2.911763	0.872912
H	7.015205	5.343044	1.321744

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	1.425444
O1	C10	1.335337
O2	C10	1.207250
O3	C21	1.368027
O3	C18	1.365171
C4	C8	1.509017
C4	C5	1.501265
C4	C7	1.509258
C4	C6	1.520461
C5	H27	1.084776
C5	C9	1.477331
C5	C6	1.512156
C6	H28	1.085040
C6	C10	1.474857
C7	H30	1.091875
C7	H29	1.092246
C7	H31	1.089383
C8	H33	1.088153
C8	H34	1.092334
C8	H32	1.091997
C9	C11	1.337071
C9	H35	1.086447
C11	C12	1.499555
C11	C13	1.498817
C12	H37	1.093597
C12	H36	1.090147
C12	H38	1.093509
C13	H39	1.092720
C13	H40	1.093519
C13	H41	1.088250
C14	H43	1.090745
C14	H42	1.092348
C14	C15	1.504091
C15	C16	1.388198
C15	C17	1.391960
C16	C18	1.388110
C16	H44	1.084051
C17	C19	1.386851
C17	H45	1.082650
C18	C20	1.388814
C19	C20	1.387269
C19	H46	1.082408
C20	H47	1.082474
C21	C23	1.389876
C21	C22	1.387472
C22	C24	1.387821
C22	H48	1.082954
C23	H49	1.082954
C23	C25	1.387169
C24	C26	1.387674
C24	H50	1.082391
C25	C26	1.388798
C25	H51	1.082465
C26	H52	1.082031

Solvation input


CPCM Dielectric	-0.02670930Eh
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	-1117.87050836	Eh
Nuclear Repulsion	2153.81171200	Eh
Electronic Energy	-3271.68222037	Eh
One Electron Energy	-5797.44680175	Eh
Two Electron Energy	2525.76458138	Eh
Potential Energy	-2230.67125203	Eh
Kinetic Energy	1112.80074367	Eh
Virial Ratio	2.00455586
Dispersion correction	-0.023425050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.50084	31.84534	0.34449
y	-17.25063	16.22701	-1.02362
z	6.96143	-6.28406	0.67737
μ [Debye]			3.24048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87050836	Eh
Final Single Point Energy	-1117.89393341
CPCM Dielectric	-0.0267093	Eh
Nuclear Repulsion	2153.811712	Eh
Dispersion correction	-0.023425050	Eh

Report data

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