Resmethrin_RR_CONF329_octanol

Title:	Resmethrin_RR_CONF329_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405259
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF329_octanol
O	1.819389	-2.012931	-0.383728
O	2.250200	-0.847830	1.476435
O	-2.478370	-1.090799	-0.796159
C	4.830402	0.104719	-0.000158
C	3.733128	1.051738	-0.330426
C	3.513683	-0.448551	-0.518092
C	5.988067	-0.024532	-0.961649
C	5.242919	-0.073163	1.440663
C	3.739773	1.946220	-1.512311
C	2.493671	-1.101571	0.318589
C	2.620220	2.353958	-2.116622
C	2.646776	3.289368	-3.283897
C	1.266650	1.889186	-1.653830
C	0.674474	-2.636301	0.221471
C	-0.543661	-1.806532	0.024900
C	-0.890629	-0.564457	0.653683
C	-1.548385	-2.065576	-0.844188
C	-2.068879	-0.175557	0.113771
C	-2.945571	0.999750	0.347578
C	-4.284866	0.607209	0.922681
C	-4.380326	0.171398	2.242462
C	-5.436485	0.649287	0.145246
C	-5.602571	-0.211685	2.773498
C	-6.663094	0.266356	0.674432
C	-6.749328	-0.166190	1.989568
H	3.203480	1.445312	0.535137
H	3.537573	-0.796189	-1.544576
H	6.725254	0.761672	-0.784928
H	5.679115	0.038976	-2.005362
H	6.492660	-0.983202	-0.826453
H	4.443628	0.138928	2.146084
H	6.066364	0.607352	1.667474
H	5.598579	-1.088573	1.626943
H	4.700246	2.298590	-1.877256
H	2.171255	2.837632	-4.158750
H	2.085783	4.202613	-3.067330
H	3.661595	3.575207	-3.561176
H	1.064595	2.190109	-0.622888
H	0.466367	2.295335	-2.272654
H	1.181507	0.800264	-1.684485
H	0.861470	-2.841761	1.275940
H	0.567928	-3.591829	-0.290623
H	-0.337508	-0.033163	1.411152
H	-1.726032	-2.877213	-1.533198
H	-3.090535	1.551964	-0.585220
H	-2.422346	1.671403	1.030599
H	-3.489879	0.132113	2.859890
H	-5.376568	0.987175	-0.882821
H	-5.661535	-0.543848	3.802331
H	-7.551180	0.306503	0.056448
H	-7.703912	-0.463892	2.404339

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	1.333598
O1	C14	1.437250
O2	C10	1.210070
O3	C17	1.348098
O3	C18	1.354003
C4	C8	1.509231
C4	C6	1.519247
C4	C7	1.510417
C4	C5	1.486584
C5	C9	1.482226
C5	H26	1.088406
C5	C6	1.527823
C6	H27	1.084017
C6	C10	1.472038
C7	H29	1.090331
C7	H30	1.091760
C7	H28	1.092150
C8	H32	1.092065
C8	H31	1.086953
C8	H33	1.091903
C9	H34	1.086213
C9	C11	1.335979
C11	C12	1.496071
C11	C13	1.504108
C12	H37	1.090158
C12	H35	1.093414
C12	H36	1.093449
C13	H38	1.092805
C13	H40	1.092676
C13	H39	1.090116
C14	H41	1.090452
C14	C15	1.486946
C14	H42	1.089324
C15	C17	1.353473
C15	C16	1.434749
C16	C18	1.353152
C16	H43	1.077950
C17	H44	1.079374
C18	C19	1.484790
C19	H45	1.093648
C19	H46	1.091513
C19	C20	1.509484
C20	C21	1.393150
C20	C22	1.390109
C21	H47	1.084277
C21	C23	1.386591
C22	C24	1.389692
C22	H48	1.083827
C23	C25	1.389844
C23	H49	1.082731
C24	C25	1.387125
C24	H50	1.082688
C25	H51	1.082540

Solvation input


CPCM Dielectric	-0.02386893Eh
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	-1079.75166445	Eh
Nuclear Repulsion	2103.87878372	Eh
Electronic Energy	-3183.63044817	Eh
One Electron Energy	-5646.95361463	Eh
Two Electron Energy	2463.32316646	Eh
Potential Energy	-2154.61402216	Eh
Kinetic Energy	1074.86235771	Eh
Virial Ratio	2.00454877
Dispersion correction	-0.024233435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.27133	-20.18551	0.08582
y	11.91220	-11.75903	0.15317
z	-6.85472	5.97474	-0.87998
μ [Debye]			2.28081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75166445	Eh
Final Single Point Energy	-1079.77589788
CPCM Dielectric	-0.02386893	Eh
Nuclear Repulsion	2103.87878372	Eh
Dispersion correction	-0.024233435	Eh

Report data

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