Phenothrin_RS_CONF401_octanol

Title:	Phenothrin_RS_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462255
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_RS_CONF401_octanol
O	-1.809318	0.663791	-1.965425
O	-1.737347	-1.256085	-0.832251
O	3.364345	-0.516906	0.712197
C	-4.668974	-0.749481	-0.006968
C	-4.036398	0.438944	0.659410
C	-3.724785	0.104344	-0.808643
C	-6.123542	-0.601950	-0.392035
C	-4.331365	-2.156098	0.425761
C	-2.997418	0.322727	1.698576
C	-2.348334	-0.275198	-1.180023
C	-2.832418	1.126016	2.756498
C	-1.709683	0.883801	3.721223
C	-3.692133	2.304137	3.098077
C	-0.411363	0.562020	-2.234558
C	0.412656	0.817301	-1.001696
C	1.520695	0.024630	-0.736322
C	0.077500	1.848730	-0.127204
C	2.297396	0.275755	0.388651
C	0.848405	2.075157	1.001840
C	1.967184	1.296784	1.265287
C	4.282311	-0.852516	-0.243579
C	4.691451	0.038912	-1.228739
C	4.846621	-2.118186	-0.157146
C	5.666894	-0.353965	-2.134296
C	5.827734	-2.492743	-1.063532
C	6.238996	-1.616701	-2.058727
H	-4.684059	1.303279	0.752471
H	-4.185845	0.783156	-1.517823
H	-6.772458	-0.846807	0.451239
H	-6.378584	-1.274908	-1.213522
H	-6.363223	0.413833	-0.710408
H	-3.329680	-2.278164	0.825591
H	-4.440916	-2.852260	-0.407881
H	-5.032447	-2.467106	1.203039
H	-2.288653	-0.491413	1.593965
H	-2.090877	0.674979	4.724913
H	-1.073120	1.768007	3.813779
H	-1.078843	0.046936	3.421230
H	-3.092492	3.217446	3.136884
H	-4.128454	2.183421	4.093281
H	-4.510152	2.476130	2.401661
H	-0.220908	1.327716	-2.987351
H	-0.164503	-0.404592	-2.678575
H	1.767760	-0.795940	-1.400256
H	-0.784861	2.474799	-0.318494
H	0.584764	2.874234	1.682572
H	2.574321	1.476060	2.143638
H	4.263818	1.031804	-1.292359
H	4.521261	-2.801513	0.617576
H	5.985263	0.341109	-2.900871
H	6.267313	-3.479450	-0.992374
H	7.000824	-1.913708	-2.767387

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	1.337571
O1	C14	1.427259
O2	C10	1.206810
O3	C21	1.367042
O3	C18	1.367982
C4	C8	1.509903
C4	C6	1.504391
C4	C7	1.511890
C4	C5	1.502187
C5	C9	1.474060
C5	H27	1.084066
C5	C6	1.537608
C6	C10	1.475328
C6	H28	1.084573
C7	H30	1.092135
C7	H29	1.091860
C7	H31	1.091157
C8	H32	1.085420
C8	H34	1.091972
C8	H33	1.091605
C9	C11	1.338543
C9	H35	1.084488
C11	C12	1.499965
C11	C13	1.497917
C12	H37	1.093435
C12	H36	1.093759
C12	H38	1.090091
C13	H39	1.093256
C13	H40	1.093334
C13	H41	1.087994
C14	C15	1.504701
C14	H42	1.090532
C14	H43	1.091984
C15	C17	1.393166
C15	C16	1.387985
C16	H44	1.084059
C16	C18	1.389925
C17	C19	1.385750
C17	H45	1.082691
C18	C20	1.385652
C19	C20	1.388141
C19	H46	1.082325
C20	H47	1.082708
C21	C22	1.390173
C21	C23	1.388466
C22	H48	1.082937
C22	C24	1.387759
C23	H49	1.083046
C23	C25	1.387232
C24	C26	1.388349
C24	H50	1.082647
C25	H51	1.082536
C25	C26	1.388164
C26	H52	1.082032

Solvation input


CPCM Dielectric	-0.02630269Eh
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	-1117.86623204	Eh
Nuclear Repulsion	2257.64509394	Eh
Electronic Energy	-3375.51132598	Eh
One Electron Energy	-6005.42953183	Eh
Two Electron Energy	2629.91820585	Eh
Potential Energy	-2230.66460668	Eh
Kinetic Energy	1112.79837463	Eh
Virial Ratio	2.00455416
Dispersion correction	-0.025853706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.30930	24.76090	-0.54841
y	2.88407	-1.69637	1.18771
z	11.05284	-11.50489	-0.45206
μ [Debye]			3.51812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86623204	Eh
Final Single Point Energy	-1117.89208575
CPCM Dielectric	-0.02630269	Eh
Nuclear Repulsion	2257.64509394	Eh
Dispersion correction	-0.025853706	Eh

Report data

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