Empenthrin-EZ_CONF123_octanol

Title:	Empenthrin-EZ_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413228
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_CONF123_octanol
O	-0.830406	-1.031155	-0.265670
O	-0.159436	0.306767	1.399670
C	1.700992	1.439303	-0.865945
C	2.485767	0.580552	0.064246
C	1.204619	0.034874	-0.545961
C	0.988575	2.650477	-0.315120
C	2.186453	1.636896	-2.281927
C	3.799200	-0.008696	-0.295123
C	0.030735	-0.187130	0.313830
C	4.397815	-0.997082	0.375258
C	3.789864	-1.669251	1.567567
C	5.749775	-1.502843	-0.023368
C	-2.093458	-1.258157	0.387996
C	-3.073886	-0.175388	-0.000663
C	-2.533544	-2.583642	-0.035978
C	-3.476681	-0.143476	-1.443431
C	-3.489891	0.671751	0.942229
C	-4.412958	1.835003	0.773754
C	-2.929657	-3.663486	-0.378961
C	-3.656666	3.160976	0.828448
H	2.375184	0.845741	1.112336
H	1.317133	-0.680910	-1.352509
H	1.636287	3.525174	-0.405032
H	0.076351	2.861280	-0.877454
H	0.722210	2.553958	0.734938
H	1.358346	1.931586	-2.929427
H	2.935702	2.430503	-2.325579
H	2.628807	0.736933	-2.708727
H	4.314950	0.417127	-1.150904
H	4.351293	-1.431463	2.476149
H	2.750236	-1.390468	1.736858
H	3.829608	-2.756344	1.458793
H	6.154768	-0.965068	-0.880762
H	6.463554	-1.409847	0.799713
H	5.711996	-2.565403	-0.278360
H	-1.957430	-1.269750	1.472878
H	-2.610073	-0.242516	-2.099841
H	-4.151387	-0.967918	-1.686772
H	-3.980682	0.782453	-1.712555
H	-3.101735	0.538760	1.948945
H	-5.151774	1.813760	1.579810
H	-4.975081	1.770135	-0.158589
H	-3.274198	-4.626858	-0.682650
H	-4.343488	4.005794	0.761793
H	-3.095842	3.263764	1.758929
H	-2.946802	3.241214	0.003792

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	C13	1.440177
O1	C9	1.337820
O2	C9	1.207952
C3	C5	1.523547
C3	C6	1.509268
C3	C4	1.489490
C3	C7	1.509874
C4	C5	1.520348
C4	H21	1.086760
C4	C8	1.483734
C5	H22	1.084217
C5	C9	1.471914
C6	H25	1.087607
C6	H23	1.092113
C6	H24	1.092158
C7	H28	1.089848
C7	H26	1.091723
C7	H27	1.092287
C8	C10	1.335911
C8	H29	1.086133
C10	C11	1.497670
C10	C12	1.497495
C11	H32	1.093244
C11	H31	1.089590
C11	H30	1.094197
C12	H35	1.093381
C12	H33	1.090113
C12	H34	1.093431
C13	H36	1.093438
C13	C14	1.511517
C13	C15	1.459568
C14	C16	1.498280
C14	C17	1.334073
C15	C19	1.200252
C16	H38	1.092771
C16	H37	1.091647
C16	H39	1.088021
C17	C18	1.494521
C17	H40	1.087119
C18	C20	1.527473
C18	H41	1.093630
C18	H42	1.090621
C19	H43	1.067249
C20	H45	1.091276
C20	H46	1.091056
C20	H44	1.090818

Solvation input


CPCM Dielectric	-0.02006842Eh
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	-852.01129707	Eh
Nuclear Repulsion	1556.90749479	Eh
Electronic Energy	-2408.91879186	Eh
One Electron Energy	-4247.46718037	Eh
Two Electron Energy	1838.54838851	Eh
Potential Energy	-1699.98095536	Eh
Kinetic Energy	847.96965829	Eh
Virial Ratio	2.00476625
Dispersion correction	-0.020789030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65318	-6.62125	0.03193
y	11.74328	-11.68792	0.05536
z	-3.48880	2.70174	-0.78705
μ [Debye]			2.00711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01129707	Eh
Final Single Point Energy	-852.0320861
CPCM Dielectric	-0.02006842	Eh
Nuclear Repulsion	1556.90749479	Eh
Dispersion correction	-0.020789030	Eh

Report data

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