Allethrin_RS_CONF108_octanol

Title:	Allethrin_RS_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453693
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF108_octanol
O	0.222115	0.934903	0.547507
O	0.997938	2.321137	2.120994
O	-3.811626	1.423022	-1.495503
C	2.997518	1.311793	-0.727192
C	2.964923	-0.015542	-0.044650
C	2.553143	1.242147	0.724638
C	2.022578	1.648061	-1.829290
C	4.352607	1.945431	-0.939739
C	2.047395	-1.108863	-0.438957
C	1.196579	1.560107	1.201952
C	2.010310	-2.316014	0.134199
C	-1.144352	1.199260	0.880186
C	2.830151	-2.697646	1.329839
C	1.128027	-3.402365	-0.402162
C	-1.844306	2.012118	-0.202293
C	-1.866368	-0.121250	0.911824
C	-2.910383	-0.143584	0.069973
C	-2.979708	1.126378	-0.664784
C	-1.394655	-1.202640	1.807860
C	-3.855488	-1.265984	-0.184836
C	-3.365080	-2.259775	-1.198705
C	-2.184026	-2.250590	-1.804474
H	3.936939	-0.366051	0.289138
H	3.293720	1.598625	1.431364
H	1.825125	2.721561	-1.851021
H	2.458144	1.378234	-2.793560
H	1.065386	1.139793	-1.756570
H	4.273297	3.033398	-0.988888
H	5.048856	1.699370	-0.136935
H	4.794299	1.602206	-1.877725
H	1.404399	-0.937096	-1.295821
H	-1.202236	1.682392	1.857283
H	3.643403	-3.372869	1.048330
H	2.219659	-3.239427	2.056037
H	3.270087	-1.844944	1.844149
H	1.709313	-4.301524	-0.625468
H	0.613015	-3.104052	-1.314738
H	0.373765	-3.699922	0.331474
H	-1.180546	2.237644	-1.039569
H	-2.231835	2.962843	0.166842
H	-1.243638	-0.825988	2.821986
H	-2.088370	-2.040275	1.849036
H	-0.428107	-1.584753	1.469881
H	-4.818086	-0.869787	-0.522007
H	-4.075138	-1.798268	0.745733
H	-4.069298	-3.052515	-1.432732
H	-1.926294	-3.017219	-2.524061
H	-1.437085	-1.487168	-1.621176

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	C12	1.431011
O1	C10	1.329947
O2	C10	1.209654
O3	C18	1.212509
C4	C8	1.510940
C4	C6	1.519911
C4	C7	1.509372
C4	C5	1.492898
C5	C9	1.480772
C5	H23	1.085857
C5	C6	1.530735
C6	C10	1.472818
C6	H24	1.083971
C7	H27	1.086205
C7	H26	1.091944
C7	H25	1.091724
C8	H29	1.090781
C8	H28	1.091961
C8	H30	1.092114
C9	C11	1.336823
C9	H31	1.084972
C11	C13	1.499112
C11	C14	1.498754
C12	H32	1.091552
C12	C16	1.505342
C12	C15	1.523954
C13	H35	1.088650
C13	H34	1.092516
C13	H33	1.093870
C14	H36	1.093730
C14	H37	1.089506
C14	H38	1.093468
C15	H40	1.091017
C15	H39	1.092003
C15	C18	1.512472
C16	C17	1.341335
C16	C19	1.481485
C17	C18	1.468835
C17	C20	1.489273
C19	H43	1.092911
C19	H42	1.088379
C19	H41	1.092302
C20	H44	1.094190
C20	H45	1.094318
C20	C21	1.502016
C21	C22	1.327377
C21	H46	1.085877
C22	H47	1.082567
C22	H48	1.083666

Solvation input


CPCM Dielectric	-0.03085717Eh
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	-965.42286361	Eh
Nuclear Repulsion	1906.20623204	Eh
Electronic Energy	-2871.62909565	Eh
One Electron Energy	-5098.27434938	Eh
Two Electron Energy	2226.64525373	Eh
Potential Energy	-1926.42397532	Eh
Kinetic Energy	961.00111172	Eh
Virial Ratio	2.00460119
Dispersion correction	-0.027435879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.87542	-12.52763	1.34779
y	-14.64757	13.01743	-1.63013
z	-3.47772	4.04612	0.56841
μ [Debye]			5.56703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42286361	Eh
Final Single Point Energy	-965.45029948
CPCM Dielectric	-0.03085717	Eh
Nuclear Repulsion	1906.20623204	Eh
Dispersion correction	-0.027435879	Eh

Report data

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