Empenthrin-EZ_CONF3_octanol

Title:	Empenthrin-EZ_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459162
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF3_octanol
O	-1.036391	-1.104870	-0.433741
O	-0.269866	-0.225911	1.472818
C	1.626923	1.315952	-0.512339
C	2.376607	0.187512	0.128162
C	1.037683	-0.085409	-0.530634
C	1.045472	2.385352	0.379046
C	2.079501	1.850645	-1.849295
C	3.596686	-0.404996	-0.452004
C	-0.121965	-0.454390	0.296861
C	4.707430	-0.686148	0.235679
C	4.846002	-0.412623	1.710905
C	5.897365	-1.302793	-0.433032
C	-2.248682	-1.464425	0.228019
C	-3.176901	-0.280258	0.455507
C	-2.890800	-2.474395	-0.608003
C	-4.039676	-0.439583	1.666250
C	-3.174093	0.748067	-0.390651
C	-3.990873	1.997972	-0.313549
C	-3.450220	-3.303864	-1.271362
C	-3.108287	3.232198	-0.145253
H	2.337964	0.197952	1.212902
H	1.071068	-0.576692	-1.496955
H	0.807195	2.030860	1.379268
H	1.765976	3.198999	0.486167
H	0.136575	2.809163	-0.054435
H	1.259918	2.372591	-2.347337
H	2.895107	2.565268	-1.719783
H	2.427827	1.070593	-2.525237
H	3.573358	-0.633840	-1.513325
H	4.119069	-0.973965	2.301968
H	5.835379	-0.691406	2.073440
H	4.702853	0.642996	1.949516
H	6.157476	-2.257448	0.032687
H	5.729091	-1.482105	-1.495161
H	6.779120	-0.663573	-0.334070
H	-2.015877	-1.922117	1.196312
H	-4.573647	-1.393300	1.645046
H	-3.427647	-0.442870	2.572104
H	-4.783387	0.347604	1.766964
H	-2.487206	0.720318	-1.233176
H	-4.721568	1.956422	0.494761
H	-4.563639	2.098419	-1.240935
H	-3.946945	-4.037364	-1.866838
H	-2.385546	3.317168	-0.959047
H	-3.706892	4.144156	-0.140806
H	-2.551649	3.193923	0.792116

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	1.339059
O1	C13	1.427184
O2	C9	1.207043
C3	C5	1.520313
C3	C4	1.498547
C3	C7	1.509362
C3	C6	1.508731
C4	C5	1.516976
C4	H21	1.085478
C4	C8	1.475212
C5	H22	1.084551
C5	C9	1.471624
C6	H23	1.087605
C6	H24	1.092073
C6	H25	1.092527
C7	H27	1.092095
C7	H28	1.089362
C7	H26	1.091874
C8	H29	1.085963
C8	C10	1.336303
C10	C11	1.506755
C10	C12	1.497789
C11	H31	1.089963
C11	H30	1.092196
C11	H32	1.091677
C12	H35	1.093566
C12	H34	1.090223
C12	H33	1.093580
C13	C15	1.459893
C13	C14	1.521707
C13	H36	1.096025
C14	C16	1.495214
C14	C17	1.331707
C15	C19	1.200423
C16	H38	1.093235
C16	H37	1.093230
C16	H39	1.087618
C17	H40	1.087397
C17	C18	1.495104
C18	C20	1.526629
C18	H42	1.094621
C18	H41	1.090416
C19	H43	1.067403
C20	H45	1.090878
C20	H46	1.090858
C20	H44	1.091712

Solvation input


CPCM Dielectric	-0.02132053Eh
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	-852.00984474	Eh
Nuclear Repulsion	1554.14545427	Eh
Electronic Energy	-2406.15529901	Eh
One Electron Energy	-4241.84385609	Eh
Two Electron Energy	1835.68855708	Eh
Potential Energy	-1699.97803236	Eh
Kinetic Energy	847.96818761	Eh
Virial Ratio	2.00476628
Dispersion correction	-0.020747859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.61154	-9.45143	0.16011
y	14.66727	-14.35806	0.30921
z	0.86669	-1.44447	-0.57778
μ [Debye]			1.71467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00984474	Eh
Final Single Point Energy	-852.0305926
CPCM Dielectric	-0.02132053	Eh
Nuclear Repulsion	1554.14545427	Eh
Dispersion correction	-0.020747859	Eh

Report data

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