Phenothrin_RS_CONF310_octanol

Title:	Phenothrin_RS_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416958
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_CONF310_octanol
O	-2.036660	2.328746	0.222335
O	-2.553177	1.010781	-1.501450
O	3.041710	1.437340	0.635921
C	-4.153993	-0.714965	0.522112
C	-2.741734	-1.134582	0.793457
C	-3.112272	0.356690	0.745407
C	-5.130937	-0.886564	1.663287
C	-4.797014	-0.944373	-0.823945
C	-1.872052	-1.760411	-0.218532
C	-2.566826	1.225236	-0.312608
C	-0.974707	-2.728011	0.006661
C	-0.163647	-3.288607	-1.124159
C	-0.678151	-3.346087	1.338669
C	-1.300582	3.196613	-0.646818
C	0.018380	2.586740	-1.029439
C	0.930207	2.251095	-0.031267
C	0.333324	2.327436	-2.356514
C	2.142772	1.678037	-0.369740
C	1.552889	1.748738	-2.684433
C	2.464481	1.416164	-1.696184
C	3.521544	0.173451	0.827690
C	2.791784	-0.967417	0.514087
C	4.779075	0.069920	1.410276
C	3.335946	-2.214588	0.792163
C	5.304088	-1.182643	1.688100
C	4.588131	-2.331568	1.378398
H	-2.563492	-1.464433	1.810455
H	-3.139313	0.834667	1.717912
H	-5.967430	-0.190111	1.572362
H	-4.661939	-0.716356	2.633674
H	-5.540520	-1.898768	1.667450
H	-4.108145	-0.926938	-1.662548
H	-5.566787	-0.193761	-1.013178
H	-5.287152	-1.920107	-0.824955
H	-1.973666	-1.414682	-1.240416
H	-0.376510	-2.793265	-2.071617
H	-0.354942	-4.357786	-1.252496
H	0.907809	-3.191250	-0.927801
H	-1.306301	-2.984502	2.149706
H	0.361937	-3.163646	1.622797
H	-0.795758	-4.431581	1.291096
H	-1.152880	4.104673	-0.062599
H	-1.886039	3.459626	-1.529530
H	0.705127	2.444280	1.011389
H	-0.373713	2.576931	-3.137607
H	1.794795	1.551189	-3.720637
H	3.416966	0.969689	-1.954485
H	1.806889	-0.896426	0.068535
H	5.337285	0.967035	1.647796
H	2.766815	-3.103072	0.549130
H	6.283301	-1.257853	2.143272
H	5.001322	-3.308154	1.593534

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	1.336029
O1	C14	1.431933
O2	C10	1.208107
O3	C18	1.370175
O3	C21	1.365442
C4	C7	1.512001
C4	C6	1.511121
C4	C5	1.498059
C4	C8	1.509296
C5	H27	1.083908
C5	C9	1.473815
C5	C6	1.537368
C6	H28	1.083955
C6	C10	1.473526
C7	H29	1.092261
C7	H30	1.091137
C7	H31	1.091940
C8	H32	1.085403
C8	H34	1.091922
C8	H33	1.091686
C9	C11	1.338727
C9	H35	1.083559
C11	C13	1.498068
C11	C12	1.500280
C12	H38	1.093642
C12	H37	1.093713
C12	H36	1.090115
C13	H39	1.087703
C13	H41	1.092882
C13	H40	1.093525
C14	H43	1.091383
C14	H42	1.089817
C14	C15	1.502666
C15	C17	1.388365
C15	C16	1.392994
C16	C18	1.383211
C16	H44	1.084026
C17	H45	1.082707
C17	C19	1.389158
C18	C20	1.389794
C19	H46	1.082249
C19	C20	1.385006
C20	H47	1.083184
C21	C23	1.389788
C21	C22	1.390135
C22	C24	1.388839
C22	H48	1.083316
C23	H49	1.082973
C23	C25	1.386268
C24	C26	1.387560
C24	H50	1.082764
C25	H51	1.082449
C25	C26	1.388718
C26	H52	1.082003

Solvation input


CPCM Dielectric	-0.02497607Eh
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	-1117.86642267	Eh
Nuclear Repulsion	2309.37928951	Eh
Electronic Energy	-3427.24571219	Eh
One Electron Energy	-6108.60269052	Eh
Two Electron Energy	2681.35697833	Eh
Potential Energy	-2230.67024325	Eh
Kinetic Energy	1112.80382058	Eh
Virial Ratio	2.00454941
Dispersion correction	-0.026514374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.34235	16.29037	-0.05198
y	-20.00500	19.56106	-0.44394
z	2.19048	-1.59253	0.59794
μ [Debye]			1.89755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86642267	Eh
Final Single Point Energy	-1117.89293705
CPCM Dielectric	-0.02497607	Eh
Nuclear Repulsion	2309.37928951	Eh
Dispersion correction	-0.026514374	Eh

Report data

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