Empenthrin-EZ_CONF201_octanol

Title:	Empenthrin-EZ_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459144
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_CONF201_octanol
O	-0.774966	0.083242	-0.064527
O	0.325509	0.095522	1.878922
C	2.387162	1.681770	0.037181
C	2.897775	0.334663	0.419314
C	1.509548	0.454128	-0.172535
C	2.056902	2.675676	1.122874
C	2.891559	2.329804	-1.229063
C	3.983132	-0.351860	-0.328698
C	0.332545	0.196165	0.675229
C	4.094999	-1.674863	-0.473353
C	3.102021	-2.652686	0.075245
C	5.250669	-2.284839	-1.206170
C	-2.012836	-0.169971	0.621537
C	-3.127226	0.113589	-0.356939
C	-2.040661	-1.552300	1.098833
C	-3.217234	-0.800898	-1.539078
C	-3.933817	1.144384	-0.096162
C	-5.106614	1.620719	-0.889405
C	-2.091679	-2.692137	1.473208
C	-6.366587	1.707982	-0.032226
H	2.892152	0.144798	1.490255
H	1.390734	0.153717	-1.207816
H	1.248306	3.341749	0.814404
H	1.766000	2.205720	2.060475
H	2.930696	3.296770	1.330570
H	3.815690	2.880454	-1.040207
H	3.090604	1.607136	-2.020707
H	2.158133	3.042114	-1.612280
H	4.757702	0.280396	-0.754616
H	3.588442	-3.349457	0.763238
H	2.278596	-2.181600	0.609744
H	2.676383	-3.262385	-0.726388
H	5.936281	-1.531467	-1.594524
H	5.819483	-2.953169	-0.554109
H	4.906722	-2.893805	-2.046450
H	-2.101358	0.502006	1.479567
H	-2.264802	-0.858889	-2.069973
H	-3.468653	-1.818977	-1.232211
H	-3.968716	-0.480933	-2.257425
H	-3.737685	1.719600	0.806378
H	-5.292437	0.983140	-1.754056
H	-4.879769	2.616654	-1.284100
H	-2.129959	-3.703772	1.811122
H	-6.651269	0.729337	0.356959
H	-6.221938	2.373895	0.820646
H	-7.206495	2.093429	-0.611434

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	1.336627
O1	C13	1.437749
O2	C9	1.207914
C3	C4	1.490452
C3	C6	1.508526
C3	C7	1.509218
C3	C5	1.523579
C4	C5	1.513847
C4	H21	1.087656
C4	C8	1.486215
C5	H22	1.084514
C5	C9	1.473290
C6	H24	1.088383
C6	H25	1.091976
C6	H23	1.092078
C7	H26	1.092200
C7	H27	1.090215
C7	H28	1.091858
C8	H29	1.086790
C8	C10	1.335581
C10	C11	1.497699
C10	C12	1.498220
C11	H30	1.093357
C11	H31	1.088871
C11	H32	1.093397
C12	H33	1.090161
C12	H34	1.093343
C12	H35	1.093256
C13	C15	1.462675
C13	C14	1.509863
C13	H36	1.093437
C14	C16	1.497278
C14	C17	1.334591
C15	C19	1.200828
C16	H37	1.091943
C16	H39	1.087716
C16	H38	1.092641
C17	C18	1.493848
C17	H40	1.088081
C18	C20	1.526402
C18	H42	1.095048
C18	H41	1.090256
C19	H43	1.067266
C20	H45	1.091675
C20	H44	1.090988
C20	H46	1.090641

Solvation input


CPCM Dielectric	-0.02163892Eh
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	-852.01183445	Eh
Nuclear Repulsion	1533.09734670	Eh
Electronic Energy	-2385.10918116	Eh
One Electron Energy	-4199.83008457	Eh
Two Electron Energy	1814.72090342	Eh
Potential Energy	-1699.98141553	Eh
Kinetic Energy	847.96958108	Eh
Virial Ratio	2.00476698
Dispersion correction	-0.019796293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.11250	-1.34942	-0.23692
y	3.85171	-3.63451	0.21720
z	-8.84787	7.64371	-1.20416
μ [Debye]			3.16788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01183445	Eh
Final Single Point Energy	-852.03163075
CPCM Dielectric	-0.02163892	Eh
Nuclear Repulsion	1533.0973467	Eh
Dispersion correction	-0.019796293	Eh

Report data

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