Prallethrin_RR_CONF50_octanol

Title:	Prallethrin_RR_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409852
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF50_octanol
O	0.365358	-1.135269	-0.195435
O	-0.624047	-0.709308	1.769161
O	4.913236	-1.500812	-1.037007
C	-3.194242	-1.751598	0.307400
C	-3.163268	-0.259228	0.286943
C	-1.946442	-1.045871	-0.195984
C	-3.194925	-2.455377	1.642583
C	-3.976655	-2.501299	-0.745403
C	-3.935574	0.567646	-0.660440
C	-0.703424	-0.949980	0.587650
C	-4.131733	1.886524	-0.556618
C	1.672664	-0.971857	0.356439
C	-4.968845	2.622614	-1.558888
C	-3.570382	2.740984	0.541949
C	2.649757	-1.949766	-0.279845
C	2.223039	0.396083	0.031609
C	3.453862	0.312806	-0.494529
C	3.836822	-1.094352	-0.656715
C	1.459804	1.625766	0.349492
C	4.368885	1.442931	-0.866311
C	4.784524	2.225244	0.291715
C	5.108469	2.871180	1.252141
H	-3.014309	0.183214	1.266091
H	-1.799761	-1.089878	-1.269205
H	-2.666690	-3.409414	1.583431
H	-4.223113	-2.670057	1.940470
H	-2.742846	-1.868637	2.438538
H	-5.038659	-2.522458	-0.492091
H	-3.632193	-3.535278	-0.807153
H	-3.880420	-2.069704	-1.741044
H	-4.381310	0.055815	-1.507828
H	1.639524	-1.101031	1.440617
H	2.232014	-2.392640	-1.187718
H	2.941047	-2.766041	0.380997
H	-5.400251	1.957621	-2.307285
H	-5.789307	3.155432	-1.070107
H	-4.378789	3.381021	-2.080631
H	-4.335069	2.974676	1.287903
H	-2.729643	2.286185	1.063508
H	-3.227423	3.698005	0.143479
H	1.273121	1.691923	1.423715
H	0.484017	1.621775	-0.141468
H	1.982602	2.528533	0.040645
H	5.253772	1.046634	-1.369759
H	3.879517	2.103205	-1.587581
H	5.392654	3.448047	2.103449

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	1.337852
O1	C12	1.428397
O2	C10	1.208384
O3	C18	1.211816
C4	C5	1.492832
C4	C7	1.509311
C4	C6	1.519359
C4	C8	1.510833
C5	C6	1.527315
C5	H23	1.084746
C5	C9	1.475707
C6	H24	1.084092
C6	C10	1.472539
C7	H26	1.091785
C7	H27	1.087283
C7	H25	1.092116
C8	H30	1.089420
C8	H28	1.092001
C8	H29	1.091595
C9	H31	1.085688
C9	C11	1.337422
C11	C14	1.500689
C11	C13	1.499043
C12	C16	1.509863
C12	H32	1.092349
C12	C15	1.521800
C13	H37	1.093418
C13	H36	1.093599
C13	H35	1.090149
C14	H40	1.091920
C14	H38	1.093529
C14	H39	1.088902
C15	H33	1.093106
C15	C18	1.510923
C15	H34	1.089893
C16	C19	1.481789
C16	C17	1.341149
C17	C18	1.467330
C17	C20	1.500890
C19	H41	1.092329
C19	H43	1.087976
C19	H42	1.092345
C20	C21	1.458010
C20	H45	1.093468
C20	H44	1.092491
C21	C22	1.201912
C22	H46	1.066894

Solvation input


CPCM Dielectric	-0.03066823Eh
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	-964.17314221	Eh
Nuclear Repulsion	1752.60147230	Eh
Electronic Energy	-2716.77461451	Eh
One Electron Energy	-4789.77082636	Eh
Two Electron Energy	2072.99621185	Eh
Potential Energy	-1923.92793633	Eh
Kinetic Energy	959.75479412	Eh
Virial Ratio	2.00460362
Dispersion correction	-0.021234791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.35081	28.14765	-2.20315
y	6.40595	-5.66825	0.73770
z	-0.69335	0.27329	-0.42006
μ [Debye]			6.00131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17314221	Eh
Final Single Point Energy	-964.194377
CPCM Dielectric	-0.03066823	Eh
Nuclear Repulsion	1752.6014723	Eh
Dispersion correction	-0.021234791	Eh

Report data

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