Phenothrin_RR_CONF43_octanol

Title:	Phenothrin_RR_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417370
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_CONF43_octanol
O	0.657903	-2.108692	-1.475314
O	0.160302	-2.872686	0.563451
O	2.657558	2.212396	0.425084
C	-2.800554	-2.571007	-0.427120
C	-2.417255	-1.388260	0.402343
C	-1.527980	-1.814026	-0.763363
C	-3.910235	-2.447854	-1.444664
C	-2.740347	-3.942080	0.201555
C	-3.130746	-0.097693	0.358293
C	-0.182169	-2.332184	-0.461678
C	-3.104683	0.852912	1.300245
C	-3.915040	2.105553	1.147718
C	-2.298455	0.789382	2.561993
C	2.046284	-2.370990	-1.245536
C	2.625497	-1.398291	-0.255860
C	2.381092	-0.037956	-0.421036
C	3.377210	-1.840884	0.823732
C	2.853006	0.865757	0.519711
C	3.879180	-0.922993	1.736806
C	3.609538	0.428315	1.601269
C	1.581786	2.738134	-0.236943
C	1.817678	3.871409	-1.003138
C	0.295701	2.223333	-0.113021
C	0.760795	4.494522	-1.650748
C	-0.747677	2.846317	-0.782844
C	-0.524267	3.981086	-1.551111
H	-2.001002	-1.653436	1.368052
H	-1.585230	-1.200948	-1.655859
H	-3.890001	-1.505415	-1.990381
H	-4.886312	-2.534079	-0.962900
H	-3.835185	-3.249231	-2.182223
H	-3.721872	-4.200641	0.603485
H	-2.027173	-4.011590	1.019212
H	-2.480457	-4.701938	-0.538249
H	-3.740102	0.088105	-0.521189
H	-4.472500	2.127814	0.211135
H	-3.279653	2.994391	1.185094
H	-4.632856	2.208144	1.966629
H	-2.950455	0.784037	3.439649
H	-1.670376	1.679156	2.654132
H	-1.646005	-0.078861	2.627731
H	2.510270	-2.256495	-2.225187
H	2.202289	-3.401500	-0.921563
H	1.814204	0.306450	-1.277312
H	3.561024	-2.899365	0.959385
H	4.465937	-1.265100	2.579514
H	3.980282	1.142593	2.325812
H	2.823312	4.264634	-1.085430
H	0.098516	1.345463	0.490503
H	0.949634	5.380011	-2.243838
H	-1.745077	2.435096	-0.697860
H	-1.346364	4.460800	-2.065743

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	1.335338
O1	C14	1.431503
O2	C10	1.208436
O3	C18	1.364035
O3	C21	1.368198
C4	C5	1.494596
C4	C8	1.509536
C4	C6	1.518395
C4	C7	1.510614
C5	C9	1.475321
C5	H27	1.084518
C5	C6	1.526747
C6	H28	1.084293
C6	C10	1.473333
C7	H31	1.091710
C7	H29	1.089223
C7	H30	1.091905
C8	H34	1.091896
C8	H32	1.091693
C8	H33	1.087204
C9	C11	1.338508
C9	H35	1.085967
C11	C13	1.498682
C11	C12	1.499684
C12	H37	1.093228
C12	H36	1.090158
C12	H38	1.093801
C13	H40	1.093010
C13	H41	1.088053
C13	H39	1.093349
C14	C15	1.503692
C14	H43	1.091443
C14	H42	1.090004
C15	C17	1.387977
C15	C16	1.391951
C16	H44	1.083137
C16	C18	1.387229
C17	H45	1.082853
C17	C19	1.388597
C18	C20	1.390491
C19	H46	1.082348
C19	C20	1.384598
C20	H47	1.082870
C21	C23	1.390824
C21	C22	1.388169
C22	H48	1.082912
C22	C24	1.387325
C23	C25	1.387591
C23	H49	1.083411
C24	H50	1.082362
C24	C26	1.387418
C25	C26	1.388469
C25	H51	1.082188
C26	H52	1.082042

Solvation input


CPCM Dielectric	-0.02439752Eh
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	-1117.86912897	Eh
Nuclear Repulsion	2338.13586740	Eh
Electronic Energy	-3456.00499636	Eh
One Electron Energy	-6165.80174993	Eh
Two Electron Energy	2709.79675357	Eh
Potential Energy	-2230.67153339	Eh
Kinetic Energy	1112.80240442	Eh
Virial Ratio	2.00455312
Dispersion correction	-0.027539195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.96254	25.23939	-0.72315
y	-3.57673	3.85943	0.28270
z	2.94544	-3.74734	-0.80191
μ [Debye]			2.83716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86912897	Eh
Final Single Point Energy	-1117.89666816
CPCM Dielectric	-0.02439752	Eh
Nuclear Repulsion	2338.1358674	Eh
Dispersion correction	-0.027539195	Eh

Report data

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