Empenthrin-EZ_CONF363_octanol

Title:	Empenthrin-EZ_CONF363_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420012
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF363_octanol
O	-0.710387	-0.673364	0.578074
O	-0.777574	0.968897	2.091020
C	2.166851	-1.130430	1.533555
C	2.147923	-0.360288	0.247683
C	1.330575	0.132736	1.433071
C	1.526030	-2.497214	1.568668
C	3.372332	-1.033444	2.438478
C	3.284505	0.446329	-0.234558
C	-0.142178	0.193043	1.416730
C	3.717643	0.469724	-1.498796
C	3.086485	-0.347667	-2.596012
C	4.880623	1.321716	-1.905342
C	-2.132818	-0.599260	0.390522
C	-2.472186	0.489445	-0.602161
C	-2.540266	-1.917973	-0.086075
C	-1.768030	0.408135	-1.922426
C	-3.339173	1.433570	-0.234670
C	-3.832346	2.584864	-1.048545
C	-2.915213	-2.989376	-0.476884
C	-5.327949	2.476196	-1.333461
H	1.562113	-0.832912	-0.533197
H	1.747217	0.979879	1.967280
H	1.076003	-2.697102	2.543578
H	0.761650	-2.640029	0.808811
H	2.291191	-3.258247	1.401881
H	3.788719	-0.028010	2.488588
H	3.108882	-1.327836	3.456389
H	4.163297	-1.703415	2.094902
H	3.793513	1.066373	0.497439
H	2.015318	-0.157589	-2.689912
H	3.536604	-0.124944	-3.563428
H	3.206072	-1.420001	-2.427340
H	5.678761	0.715065	-2.342382
H	4.588246	2.042651	-2.673921
H	5.300989	1.876817	-1.066489
H	-2.630197	-0.406984	1.345448
H	-1.780180	-0.609324	-2.318226
H	-2.221524	1.051944	-2.672456
H	-0.719404	0.702005	-1.836447
H	-3.762185	1.369262	0.765327
H	-3.283477	2.677922	-1.985980
H	-3.644428	3.507518	-0.491060
H	-3.239937	-3.942391	-0.831132
H	-5.553080	1.589482	-1.927625
H	-5.906300	2.412060	-0.410184
H	-5.683928	3.347023	-1.885563

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	C9	1.332992
O1	C13	1.436655
O2	C9	1.208447
C3	C6	1.509961
C3	C7	1.510456
C3	C4	1.498981
C3	C5	1.518237
C4	H21	1.084583
C4	C8	1.474790
C4	C5	1.521931
C5	H22	1.084722
C5	C9	1.474078
C6	H23	1.092213
C6	H25	1.091998
C6	H24	1.087224
C7	H27	1.091886
C7	H28	1.092031
C7	H26	1.089397
C8	H29	1.085985
C8	C10	1.336583
C10	C12	1.497896
C10	C11	1.506775
C11	H31	1.090003
C11	H32	1.092086
C11	H30	1.091946
C12	H35	1.090192
C12	H33	1.093642
C12	H34	1.093593
C13	C15	1.460193
C13	H36	1.093727
C13	C14	1.511909
C14	C16	1.498515
C14	C17	1.333450
C15	C19	1.200509
C16	H39	1.092414
C16	H37	1.091800
C16	H38	1.087516
C17	C18	1.493683
C17	H40	1.087690
C18	H42	1.094255
C18	C20	1.526373
C18	H41	1.090276
C19	H43	1.067321
C20	H46	1.090815
C20	H44	1.090860
C20	H45	1.091349

Solvation input


CPCM Dielectric	-0.02225571Eh
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	-852.00896201	Eh
Nuclear Repulsion	1559.12174486	Eh
Electronic Energy	-2411.13070687	Eh
One Electron Energy	-4251.56998679	Eh
Two Electron Energy	1840.43927992	Eh
Potential Energy	-1699.98366090	Eh
Kinetic Energy	847.97469889	Eh
Virial Ratio	2.00475753
Dispersion correction	-0.020884157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.93425	-7.42782	0.50642
y	4.12131	-4.64982	-0.52851
z	-11.07408	9.96404	-1.11004
μ [Debye]			3.37970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00896201	Eh
Final Single Point Energy	-852.02984617
CPCM Dielectric	-0.02225571	Eh
Nuclear Repulsion	1559.12174486	Eh
Dispersion correction	-0.020884157	Eh

Report data

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