Phenothrin_RS_CONF465_octanol

Title:	Phenothrin_RS_CONF465_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410102
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_CONF465_octanol
O	-2.172317	1.649960	-1.592508
O	-2.362088	-0.570219	-1.498769
O	3.227346	-0.883944	-1.352481
C	-5.032268	-0.170080	-0.003960
C	-4.101292	0.423603	1.012875
C	-4.017264	0.841156	-0.465865
C	-6.454320	0.342908	0.018845
C	-4.956814	-1.631715	-0.375100
C	-3.004923	-0.328846	1.648670
C	-2.797909	0.523066	-1.232848
C	-2.532480	-0.149386	2.888362
C	-1.384256	-0.975909	3.387270
C	-3.045854	0.852413	3.877671
C	-0.886029	1.517112	-2.190585
C	0.154791	1.035369	-1.215224
C	1.232283	0.297679	-1.688353
C	0.085529	1.356450	0.137333
C	2.226757	-0.124744	-0.816477
C	1.075273	0.912516	1.001371
C	2.150498	0.167980	0.539364
C	4.489551	-0.826773	-0.824990
C	5.124443	0.385247	-0.580850
C	5.144859	-2.027630	-0.597123
C	6.422569	0.383761	-0.092838
C	6.448523	-2.014045	-0.120228
C	7.090098	-0.811678	0.140713
H	-4.542376	1.199273	1.627978
H	-4.396232	1.838250	-0.661600
H	-6.505418	1.400507	0.282303
H	-7.051622	-0.208634	0.747735
H	-6.928182	0.222126	-0.957812
H	-3.970400	-2.073597	-0.276126
H	-5.285350	-1.785437	-1.404723
H	-5.633224	-2.197153	0.269168
H	-2.523604	-1.093103	1.048512
H	-1.680045	-1.587107	4.244690
H	-0.565429	-0.339553	3.734193
H	-0.989183	-1.642088	2.620160
H	-2.282586	1.604958	4.091444
H	-3.272559	0.368266	4.830642
H	-3.943145	1.376666	3.557028
H	-0.640753	2.520962	-2.540004
H	-0.926917	0.867367	-3.067585
H	1.298722	0.037900	-2.738874
H	-0.735627	1.943558	0.527663
H	1.011674	1.148894	2.055781
H	2.906930	-0.179326	1.231341
H	4.616802	1.322780	-0.771706
H	4.639378	-2.964511	-0.795841
H	6.916881	1.327660	0.098169
H	6.959445	-2.952101	0.054889
H	8.104394	-0.804736	0.517503

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	1.338137
O1	C14	1.424739
O2	C10	1.206618
O3	C21	1.369188
O3	C18	1.365600
C4	C8	1.509906
C4	C5	1.501043
C4	C6	1.505386
C4	C7	1.511922
C5	H27	1.083776
C5	C6	1.538858
C5	C9	1.473920
C6	C10	1.475219
C6	H28	1.084493
C7	H31	1.092242
C7	H29	1.091117
C7	H30	1.091902
C8	H32	1.085388
C8	H33	1.091645
C8	H34	1.091940
C9	C11	1.338747
C9	H35	1.084411
C11	C12	1.500156
C11	C13	1.498628
C12	H36	1.093720
C12	H38	1.090108
C12	H37	1.093518
C13	H40	1.092679
C13	H39	1.092978
C13	H41	1.087559
C14	H43	1.092231
C14	H42	1.090857
C14	C15	1.505560
C15	C16	1.388894
C15	C17	1.391869
C16	C18	1.388376
C16	H44	1.084202
C17	H45	1.082289
C17	C19	1.386806
C18	C20	1.389175
C19	C20	1.387045
C19	H46	1.082451
C20	H47	1.082425
C21	C23	1.386870
C21	C22	1.389851
C22	C24	1.386827
C22	H48	1.083094
C23	C25	1.388219
C23	H49	1.082934
C24	H50	1.082485
C24	C26	1.388962
C25	H51	1.082431
C25	C26	1.387586
C26	H52	1.082042

Solvation input


CPCM Dielectric	-0.02644070Eh
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	-1117.86615132	Eh
Nuclear Repulsion	2235.59987292	Eh
Electronic Energy	-3353.46602425	Eh
One Electron Energy	-5961.27229737	Eh
Two Electron Energy	2607.80627312	Eh
Potential Energy	-2230.66189173	Eh
Kinetic Energy	1112.79574040	Eh
Virial Ratio	2.00455646
Dispersion correction	-0.025589027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.49573	23.42014	-0.07559
y	-0.76004	1.97343	1.21339
z	17.07043	-16.10330	0.96713
μ [Debye]			3.94870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86615132	Eh
Final Single Point Energy	-1117.89174035
CPCM Dielectric	-0.0264407	Eh
Nuclear Repulsion	2235.59987292	Eh
Dispersion correction	-0.025589027	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License