Allethrin_CONF280_octanol

Title:	Allethrin_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453348
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_CONF280_octanol
O	0.087686	0.928989	0.348155
O	-0.609381	3.046711	0.398819
O	4.391541	1.313862	-1.255130
C	-2.412668	0.685804	-1.535427
C	-2.531778	-0.097522	-0.259227
C	-2.162272	1.369235	-0.202154
C	-1.261265	0.373839	-2.460237
C	-3.658634	1.108066	-2.275685
C	-3.832844	-0.523524	0.295192
C	-0.836547	1.874830	0.206310
C	-4.146074	-1.743292	0.744406
C	1.409004	1.333764	0.717247
C	-5.504551	-2.025629	1.312852
C	-3.216330	-2.918320	0.748107
C	2.205428	1.962019	-0.421022
C	2.160712	0.081285	1.080832
C	3.313162	-0.025895	0.402480
C	3.445620	1.103098	-0.526487
C	1.620511	-0.852409	2.097813
C	4.329249	-1.119466	0.497909
C	3.899732	-2.325559	-0.284467
C	3.705144	-3.530496	0.236815
H	-1.708126	-0.780449	-0.086883
H	-2.952816	2.048432	0.099797
H	-0.941819	1.265707	-3.003975
H	-0.394002	-0.038248	-1.948052
H	-1.575949	-0.363500	-3.201769
H	-3.442920	1.949408	-2.937290
H	-4.031170	0.288936	-2.894664
H	-4.466039	1.414688	-1.611819
H	-4.599500	0.244214	0.351616
H	1.351802	1.996016	1.586252
H	-6.018497	-2.801138	0.738281
H	-5.430378	-2.401128	2.337316
H	-6.140910	-1.140654	1.326229
H	-2.285868	-2.746687	0.210402
H	-2.960871	-3.205921	1.771753
H	-3.698930	-3.789134	0.297319
H	2.469431	3.003806	-0.237506
H	1.662267	1.927285	-1.368739
H	0.799691	-1.442475	1.682662
H	1.215661	-0.306974	2.952266
H	2.374852	-1.549119	2.458647
H	5.283645	-0.752528	0.109489
H	4.496456	-1.394148	1.541564
H	3.739055	-2.170915	-1.347738
H	3.393174	-4.366549	-0.376443
H	3.857015	-3.730275	1.291593

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	1.430368
O1	C10	1.330016
O2	C10	1.209119
O3	C18	1.212480
C4	C5	1.502156
C4	C6	1.519011
C4	C7	1.509412
C4	C8	1.509542
C5	C6	1.513660
C5	C9	1.477034
C5	H23	1.083741
C6	C10	1.476488
C6	H24	1.085100
C7	H25	1.092303
C7	H27	1.092046
C7	H26	1.088253
C8	H30	1.089329
C8	H28	1.091838
C8	H29	1.092196
C9	C11	1.337064
C9	H31	1.086447
C11	C14	1.498375
C11	C13	1.499435
C12	C16	1.505311
C12	H32	1.094084
C12	C15	1.524681
C13	H34	1.093630
C13	H35	1.090097
C13	H33	1.093475
C14	H37	1.093538
C14	H36	1.088276
C14	H38	1.092900
C15	H39	1.090273
C15	C18	1.512265
C15	H40	1.092885
C16	C17	1.341563
C16	C19	1.482515
C17	C18	1.468043
C17	C20	1.495806
C19	H42	1.091555
C19	H43	1.088410
C19	H41	1.092828
C20	H45	1.092073
C20	H44	1.093794
C20	C21	1.500419
C21	H46	1.086406
C21	C22	1.327205
C22	H47	1.082772
C22	H48	1.084220

Solvation input


CPCM Dielectric	-0.03059614Eh
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	-965.42855729	Eh
Nuclear Repulsion	1819.86757236	Eh
Electronic Energy	-2785.29612964	Eh
One Electron Energy	-4925.41972551	Eh
Two Electron Energy	2140.12359587	Eh
Potential Energy	-1926.42129603	Eh
Kinetic Energy	960.99273874	Eh
Virial Ratio	2.00461587
Dispersion correction	-0.023268980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.71219	17.15553	-1.55666
y	-17.78701	15.95160	-1.83541
z	0.06274	0.99075	1.05349
μ [Debye]			6.67761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42855729	Eh
Final Single Point Energy	-965.45182627
CPCM Dielectric	-0.03059614	Eh
Nuclear Repulsion	1819.86757236	Eh
Dispersion correction	-0.023268980	Eh

Report data

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