Phenothrin_RR_CONF633_octanol

Title:	Phenothrin_RR_CONF633_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461857
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_CONF633_octanol
O	0.199671	-2.785589	-0.395368
O	-0.682386	-1.364526	1.084398
O	3.923593	1.724000	0.766713
C	-3.274156	-3.065528	0.573407
C	-3.345358	-1.806445	-0.233005
C	-2.111333	-2.674340	-0.326079
C	-4.075099	-4.260952	0.120361
C	-3.152695	-2.962894	2.073065
C	-4.218944	-1.667108	-1.426707
C	-0.828726	-2.190921	0.216028
C	-5.460864	-1.176208	-1.408853
C	-6.259846	-1.030025	-2.667664
C	-6.155857	-0.735378	-0.157693
C	1.512293	-2.392918	-0.002626
C	1.867703	-1.001821	-0.449202
C	2.678515	-0.219043	0.361590
C	1.437788	-0.502344	-1.674351
C	3.070922	1.044782	-0.055701
C	1.825668	0.767426	-2.074352
C	2.645739	1.551418	-1.276581
C	3.812432	3.078496	0.919912
C	2.583102	3.711571	1.060296
C	4.993828	3.802534	0.994929
C	2.548810	5.081830	1.275107
C	4.943866	5.171016	1.217761
C	3.723697	5.817431	1.355257
H	-3.207093	-0.900097	0.350691
H	-2.017493	-3.270651	-1.227532
H	-4.095027	-4.367776	-0.963766
H	-5.109010	-4.178832	0.462711
H	-3.662458	-5.182179	0.536421
H	-2.695365	-2.033682	2.403887
H	-2.567961	-3.790151	2.479893
H	-4.145350	-3.015367	2.523824
H	-3.801043	-1.978851	-2.379910
H	-7.198967	-1.586305	-2.605388
H	-5.716559	-1.383148	-3.544336
H	-6.532380	0.014764	-2.840022
H	-5.558226	-0.878283	0.741369
H	-7.090654	-1.286092	-0.024708
H	-6.429434	0.321500	-0.214369
H	2.168565	-3.119472	-0.483151
H	1.641524	-2.499560	1.076390
H	3.011095	-0.589353	1.324569
H	0.802366	-1.094684	-2.320447
H	1.489322	1.155719	-3.026875
H	2.948669	2.536043	-1.609381
H	1.659815	3.148052	1.008719
H	5.944027	3.294711	0.886074
H	1.591602	5.575038	1.384940
H	5.867231	5.731996	1.283232
H	3.687495	6.885036	1.527128

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	1.425277
O1	C10	1.336052
O2	C10	1.207647
O3	C21	1.367657
O3	C18	1.365558
C4	C5	1.496883
C4	C8	1.508065
C4	C6	1.521269
C4	C7	1.508575
C5	C9	1.485763
C5	H27	1.086869
C5	C6	1.511530
C6	C10	1.473993
C6	H28	1.084901
C7	H30	1.092208
C7	H29	1.089559
C7	H31	1.091805
C8	H32	1.087212
C8	H33	1.091685
C8	H34	1.091467
C9	C11	1.335540
C9	H35	1.086472
C11	C12	1.498114
C11	C13	1.497581
C12	H37	1.090142
C12	H38	1.093419
C12	H36	1.093286
C13	H41	1.093182
C13	H39	1.088989
C13	H40	1.093077
C14	C15	1.503628
C14	H43	1.091947
C14	H42	1.090632
C15	C16	1.388359
C15	C17	1.391149
C16	C18	1.387577
C16	H44	1.084005
C17	C19	1.386639
C17	H45	1.082621
C18	C20	1.388527
C19	C20	1.386939
C19	H46	1.082220
C20	H47	1.082594
C21	C23	1.387644
C21	C22	1.389872
C22	H48	1.082900
C22	C24	1.387418
C23	C25	1.387405
C23	H49	1.082872
C24	H50	1.082388
C24	C26	1.388486
C25	C26	1.387649
C25	H51	1.082399
C26	H52	1.081957

Solvation input


CPCM Dielectric	-0.02546934Eh
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	-1117.86958591	Eh
Nuclear Repulsion	2162.38850410	Eh
Electronic Energy	-3280.25809001	Eh
One Electron Energy	-5814.66395575	Eh
Two Electron Energy	2534.40586574	Eh
Potential Energy	-2230.68852094	Eh
Kinetic Energy	1112.81893503	Eh
Virial Ratio	2.00453861
Dispersion correction	-0.023372970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.61144	35.81000	-0.80144
y	-11.80597	11.44663	-0.35934
z	-3.09562	2.29982	-0.79579
μ [Debye]			3.01256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86958591	Eh
Final Single Point Energy	-1117.89295888
CPCM Dielectric	-0.02546934	Eh
Nuclear Repulsion	2162.3885041	Eh
Dispersion correction	-0.023372970	Eh

Report data

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