Empenthrin-EZ_CONF217_octanol

Title:	Empenthrin-EZ_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420032
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_CONF217_octanol
O	-1.026223	-0.349615	-0.195403
O	0.047393	-0.650844	1.751082
C	2.049544	1.376447	0.367743
C	2.614132	-0.012112	0.378085
C	1.212198	0.218186	-0.150834
C	1.724939	2.026502	1.689998
C	2.520731	2.364281	-0.672031
C	3.665692	-0.457131	-0.558745
C	0.052904	-0.305731	0.594604
C	4.802176	-1.085112	-0.238640
C	5.225099	-1.433501	1.155778
C	5.772382	-1.504117	-1.302250
C	-2.267427	-0.872759	0.319672
C	-3.289166	0.243280	0.309221
C	-2.603829	-2.042472	-0.482980
C	-3.000712	1.312734	1.318879
C	-4.324170	0.226912	-0.530861
C	-5.401134	1.253285	-0.678092
C	-2.854632	-3.025118	-1.125185
C	-5.296378	1.982667	-2.015818
H	2.640905	-0.464042	1.363939
H	1.096441	0.195108	-1.229041
H	0.887829	2.721507	1.592575
H	1.479478	1.312031	2.472854
H	2.587005	2.601229	2.035002
H	2.676392	1.911305	-1.650504
H	1.790457	3.166600	-0.795184
H	3.463702	2.821446	-0.364661
H	3.481320	-0.257051	-1.610565
H	4.545226	-1.076668	1.926783
H	5.321704	-2.516238	1.272043
H	6.211543	-1.013975	1.369741
H	5.945906	-2.583342	-1.271345
H	5.424352	-1.250076	-2.303600
H	6.747398	-1.031864	-1.154123
H	-2.121449	-1.202951	1.352982
H	-2.906278	0.887931	2.321134
H	-2.060329	1.826342	1.104309
H	-3.777284	2.073328	1.355474
H	-4.410968	-0.610294	-1.218322
H	-5.387268	1.978424	0.135984
H	-6.370729	0.749357	-0.625662
H	-3.082708	-3.894135	-1.701383
H	-4.364129	2.544646	-2.086486
H	-5.326470	1.284793	-2.854241
H	-6.120631	2.685915	-2.142217

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	1.338115
O1	C13	1.442071
O2	C9	1.206886
C3	C6	1.508741
C3	C4	1.498987
C3	C7	1.509624
C3	C5	1.520408
C4	C5	1.515985
C4	H21	1.084834
C4	C8	1.476980
C5	H22	1.084649
C5	C9	1.474493
C6	H25	1.092015
C6	H24	1.087926
C6	H23	1.092372
C7	H28	1.092095
C7	H26	1.089416
C7	H27	1.091871
C8	H29	1.086439
C8	C10	1.337319
C10	C11	1.498212
C10	C12	1.499377
C11	H32	1.093094
C11	H31	1.093238
C11	H30	1.088120
C12	H35	1.093444
C12	H33	1.093523
C12	H34	1.090121
C13	H36	1.094562
C13	C14	1.513143
C13	C15	1.457959
C14	C17	1.333131
C14	C16	1.498782
C15	C19	1.200384
C16	H37	1.092653
C16	H39	1.087615
C16	H38	1.092773
C17	H40	1.086761
C17	C18	1.494982
C18	H42	1.093987
C18	H41	1.090293
C18	C20	1.527247
C19	H43	1.067339
C20	H45	1.091278
C20	H44	1.090827
C20	H46	1.090838

Solvation input


CPCM Dielectric	-0.02106021Eh
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	-852.01177904	Eh
Nuclear Repulsion	1520.27188974	Eh
Electronic Energy	-2372.28366878	Eh
One Electron Energy	-4173.98240196	Eh
Two Electron Energy	1801.69873318	Eh
Potential Energy	-1699.96880516	Eh
Kinetic Energy	847.95702612	Eh
Virial Ratio	2.00478179
Dispersion correction	-0.019482226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83824	-7.81854	0.01970
y	12.03584	-11.37347	0.66237
z	-2.75353	2.06684	-0.68668
μ [Debye]			2.42560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01177904	Eh
Final Single Point Energy	-852.03126126
CPCM Dielectric	-0.02106021	Eh
Nuclear Repulsion	1520.27188974	Eh
Dispersion correction	-0.019482226	Eh

Report data

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