Empenthrin-EZ_CONF405_octanol

Title:	Empenthrin-EZ_CONF405_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413187
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_CONF405_octanol
O	-0.776486	-0.696846	0.496917
O	-0.843911	0.915399	2.042976
C	2.118400	-1.138599	1.366335
C	2.090732	-0.278500	0.138037
C	1.265399	0.118403	1.348667
C	1.500421	-2.514970	1.305087
C	3.329905	-1.085754	2.266987
C	3.230717	0.578628	-0.254027
C	-0.208656	0.161332	1.344254
C	3.905995	0.515989	-1.405825
C	3.624501	-0.462914	-2.503987
C	5.043332	1.452851	-1.682163
C	-2.210383	-0.672222	0.367885
C	-2.617343	0.340277	-0.669831
C	-2.604121	-2.024949	-0.014985
C	-2.138646	0.118110	-2.075676
C	-3.377066	1.375712	-0.313969
C	-3.856456	2.439569	-1.255163
C	-2.962030	-3.123526	-0.340855
C	-4.953244	3.309893	-0.659772
H	1.517924	-0.698118	-0.681935
H	1.672053	0.935394	1.935309
H	2.284356	-3.251533	1.116955
H	1.026679	-2.780465	2.252411
H	0.762178	-2.625630	0.514683
H	3.082216	-1.455356	3.264049
H	4.127245	-1.717474	1.869460
H	3.732186	-0.079700	2.381447
H	3.540654	1.322950	0.474058
H	2.800217	-1.140659	-2.290127
H	3.396396	0.056679	-3.438483
H	4.508393	-1.074980	-2.702745
H	4.856044	2.041754	-2.584401
H	5.217006	2.147228	-0.859951
H	5.971933	0.904028	-1.861314
H	-2.670467	-0.431638	1.330140
H	-1.709628	1.027147	-2.499823
H	-1.375396	-0.657412	-2.136546
H	-2.956657	-0.186698	-2.733098
H	-3.675445	1.470783	0.727041
H	-4.211586	1.982450	-2.183755
H	-3.010550	3.071576	-1.548317
H	-3.281655	-4.101124	-0.625636
H	-5.282638	4.067400	-1.371448
H	-5.826548	2.717062	-0.382844
H	-4.606887	3.827724	0.236152

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	1.332997
O1	C13	1.439901
O2	C9	1.208461
C3	C6	1.509982
C3	C7	1.510533
C3	C4	1.499751
C3	C5	1.519203
C4	H21	1.084685
C4	C8	1.479172
C4	C5	1.518002
C5	H22	1.084892
C5	C9	1.474687
C6	H24	1.091944
C6	H23	1.092004
C6	H25	1.087192
C7	H28	1.089530
C7	H26	1.091828
C7	H27	1.092176
C8	H29	1.086363
C8	C10	1.336624
C10	C12	1.499203
C10	C11	1.497815
C11	H30	1.088356
C11	H32	1.093341
C11	H31	1.093294
C12	H34	1.090117
C12	H33	1.093580
C12	H35	1.093436
C13	C14	1.505864
C13	C15	1.459962
C13	H36	1.093386
C14	C17	1.332645
C14	C16	1.501635
C15	C19	1.200484
C16	H39	1.092819
C16	H38	1.089812
C16	H37	1.091011
C17	H40	1.087093
C17	C18	1.499151
C18	C20	1.521479
C18	H42	1.095869
C18	H41	1.094239
C19	H43	1.067220
C20	H46	1.091234
C20	H45	1.091237
C20	H44	1.090321

Solvation input


CPCM Dielectric	-0.02178765Eh
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	-852.00886538	Eh
Nuclear Repulsion	1550.09322813	Eh
Electronic Energy	-2402.10209351	Eh
One Electron Energy	-4233.56815109	Eh
Two Electron Energy	1831.46605758	Eh
Potential Energy	-1699.97879737	Eh
Kinetic Energy	847.96993198	Eh
Virial Ratio	2.00476306
Dispersion correction	-0.020419412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.41002	-8.84263	0.56739
y	5.20157	-5.76260	-0.56103
z	-10.34117	9.16041	-1.18076
μ [Debye]			3.62230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00886538	Eh
Final Single Point Energy	-852.02928479
CPCM Dielectric	-0.02178765	Eh
Nuclear Repulsion	1550.09322813	Eh
Dispersion correction	-0.020419412	Eh

Report data

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