Empenthrin-EZ_CONF294_octanol

Title:	Empenthrin-EZ_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413203
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_CONF294_octanol
O	-0.675982	-1.002258	0.263851
O	-0.437503	0.018166	2.237990
C	2.220684	-1.961362	0.625512
C	2.160620	-0.766342	-0.261510
C	1.503048	-0.711989	1.112938
C	1.457980	-3.205512	0.238998
C	3.506005	-2.269727	1.356788
C	3.329961	0.098920	-0.553686
C	0.050861	-0.532457	1.278865
C	3.238259	1.352222	-1.007520
C	1.928389	2.042866	-1.242408
C	4.457290	2.157836	-1.334797
C	-2.086732	-0.719536	0.252272
C	-2.332894	0.650287	-0.337372
C	-2.700047	-1.779758	-0.541861
C	-1.927653	0.829788	-1.769829
C	-2.886665	1.583363	0.439155
C	-3.245445	2.985143	0.068367
C	-3.238583	-2.637080	-1.186722
C	-4.754435	3.211881	0.124026
H	1.448348	-0.853355	-1.077088
H	2.048725	-0.156243	1.867255
H	1.100278	-3.739321	1.121783
H	0.604169	-3.008996	-0.405014
H	2.121358	-3.882320	-0.303670
H	3.305249	-2.884262	2.236518
H	4.191236	-2.828201	0.715431
H	4.024793	-1.373371	1.696750
H	4.317335	-0.331609	-0.413650
H	1.089971	1.553402	-0.747956
H	1.964665	3.075874	-0.889050
H	1.698995	2.090485	-2.311107
H	5.378484	1.599442	-1.167493
H	4.445502	2.482282	-2.379081
H	4.499586	3.068350	-0.731131
H	-2.487782	-0.770970	1.268173
H	-1.823708	1.877955	-2.042732
H	-0.973224	0.345825	-1.983733
H	-2.662836	0.387013	-2.446556
H	-3.139236	1.305980	1.459981
H	-2.872305	3.246501	-0.922197
H	-2.760487	3.667516	0.773099
H	-3.713412	-3.400133	-1.762348
H	-5.154155	2.991210	1.115179
H	-5.000606	4.249055	-0.106942
H	-5.276305	2.577104	-0.593310

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	1.333892
O1	C13	1.438847
O2	C9	1.208969
C3	C4	1.489459
C3	C6	1.509642
C3	C5	1.521025
C3	C7	1.510597
C4	H21	1.086310
C4	C5	1.524619
C4	C8	1.483713
C5	H22	1.084256
C5	C9	1.472620
C6	H25	1.092075
C6	H23	1.091885
C6	H24	1.087365
C7	H27	1.092142
C7	H26	1.091733
C7	H28	1.090032
C8	H29	1.086219
C8	C10	1.336091
C10	C11	1.499307
C10	C12	1.497385
C11	H30	1.089496
C11	H32	1.094078
C11	H31	1.092375
C12	H34	1.093587
C12	H33	1.090134
C12	H35	1.093269
C13	C14	1.511519
C13	H36	1.093408
C13	C15	1.459751
C14	C16	1.499458
C14	C17	1.334274
C15	C19	1.200362
C16	H37	1.088088
C16	H39	1.092933
C16	H38	1.091288
C17	C18	1.493718
C17	H40	1.087575
C18	C20	1.526944
C18	H42	1.094287
C18	H41	1.090302
C19	H43	1.067266
C20	H44	1.091264
C20	H45	1.090723
C20	H46	1.090808

Solvation input


CPCM Dielectric	-0.02132616Eh
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	-852.00837515	Eh
Nuclear Repulsion	1580.31562076	Eh
Electronic Energy	-2432.32399591	Eh
One Electron Energy	-4293.96588756	Eh
Two Electron Energy	1861.64189166	Eh
Potential Energy	-1699.98072270	Eh
Kinetic Energy	847.97234755	Eh
Virial Ratio	2.00475962
Dispersion correction	-0.022227930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.25010	-5.95108	0.29902
y	10.61400	-10.52367	0.09032
z	-7.40992	6.18927	-1.22065
μ [Debye]			3.20262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00837515	Eh
Final Single Point Energy	-852.03060308
CPCM Dielectric	-0.02132616	Eh
Nuclear Repulsion	1580.31562076	Eh
Dispersion correction	-0.022227930	Eh

Report data

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