Phenothrin_RS_CONF134_octanol

Title:	Phenothrin_RS_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417030
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_RS_CONF134_octanol
O	-1.695316	1.877847	-0.732861
O	-1.008018	1.060517	1.228872
O	2.893930	0.412753	-2.222804
C	-1.911217	-1.652314	-0.108505
C	-3.049184	-1.243194	0.772037
C	-2.448697	-0.232569	-0.203861
C	-2.240061	-2.536868	-1.288115
C	-0.540813	-1.924290	0.459850
C	-2.945839	-1.130089	2.238714
C	-1.648812	0.930618	0.214227
C	-3.927595	-1.387755	3.111444
C	-3.684170	-1.269688	4.586710
C	-5.320896	-1.810199	2.756879
C	-0.919624	3.052390	-0.554208
C	0.530678	2.875365	-0.922792
C	1.045528	1.677197	-1.394517
C	1.373477	3.981112	-0.810516
C	2.391640	1.591300	-1.730993
C	2.707079	3.886392	-1.168114
C	3.232224	2.683943	-1.626105
C	2.928383	-0.677746	-1.399916
C	3.066348	-0.574039	-0.020563
C	2.862326	-1.924751	-2.010307
C	3.143919	-1.731992	0.741739
C	2.944883	-3.071421	-1.234877
C	3.084581	-2.982947	0.144123
H	-4.014702	-1.586590	0.418557
H	-3.055783	-0.038238	-1.080268
H	-3.227426	-2.320635	-1.698135
H	-2.226731	-3.588641	-0.994188
H	-1.509848	-2.407825	-2.089950
H	-0.475097	-2.969229	0.769735
H	-0.279372	-1.314310	1.319814
H	0.221772	-1.762058	-0.304453
H	-1.986475	-0.837741	2.647660
H	-3.860051	-2.223611	5.092145
H	-4.370761	-0.550528	5.041942
H	-2.666548	-0.952601	4.814850
H	-5.543870	-2.790646	3.186821
H	-5.513221	-1.870881	1.687720
H	-6.051111	-1.117044	3.182732
H	-1.007136	3.429304	0.467634
H	-1.375799	3.794398	-1.210726
H	0.421231	0.801926	-1.526723
H	0.979436	4.923124	-0.447357
H	3.350974	4.752085	-1.081704
H	4.276690	2.599016	-1.898043
H	3.121881	0.392585	0.464008
H	2.751773	-1.992317	-3.085579
H	3.254426	-1.648242	1.815395
H	2.893309	-4.040232	-1.715171
H	3.146337	-3.879713	0.746342

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	1.340291
O1	C14	1.418861
O2	C10	1.207061
O3	C18	1.372278
O3	C21	1.366572
C4	C8	1.508312
C4	C5	1.495895
C4	C7	1.510647
C4	C6	1.521070
C5	C9	1.474657
C5	H27	1.084017
C5	C6	1.527850
C6	C10	1.472283
C6	H28	1.083701
C7	H30	1.092153
C7	H29	1.090762
C7	H31	1.092155
C8	H33	1.086262
C8	H32	1.091900
C8	H34	1.091794
C9	H35	1.083090
C9	C11	1.338617
C11	C12	1.499868
C11	C13	1.498487
C12	H36	1.093786
C12	H38	1.090021
C12	H37	1.093542
C13	H40	1.088013
C13	H39	1.093546
C13	H41	1.093174
C14	H42	1.092650
C14	H43	1.090728
C14	C15	1.506840
C15	C17	1.394845
C15	C16	1.386795
C16	C18	1.390184
C16	H44	1.083201
C17	C19	1.383959
C17	H45	1.083762
C18	C20	1.382553
C19	H46	1.082355
C19	C20	1.389754
C20	H47	1.082623
C21	C22	1.390109
C21	C23	1.389950
C22	H48	1.082707
C22	C24	1.388516
C23	H49	1.083050
C23	C25	1.386708
C24	C26	1.387643
C24	H50	1.082572
C25	C26	1.388879
C25	H51	1.082560
C26	H52	1.081975

Solvation input


CPCM Dielectric	-0.02589905Eh
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	-1117.86763195	Eh
Nuclear Repulsion	2310.16752360	Eh
Electronic Energy	-3428.03515556	Eh
One Electron Energy	-6110.35836458	Eh
Two Electron Energy	2682.32320902	Eh
Potential Energy	-2230.65555894	Eh
Kinetic Energy	1112.78792699	Eh
Virial Ratio	2.00456485
Dispersion correction	-0.026979939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.51553	19.65539	-0.86014
y	-15.70798	15.63679	-0.07120
z	14.04268	-14.25891	-0.21623
μ [Debye]			2.26158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86763195	Eh
Final Single Point Energy	-1117.89461189
CPCM Dielectric	-0.02589905	Eh
Nuclear Repulsion	2310.1675236	Eh
Dispersion correction	-0.026979939	Eh

Report data

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