Empenthrin-EZ_CONF57_gas

Title:	Empenthrin-EZ_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459119
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_CONF57_gas
O	-1.113564	-1.156554	-0.383467
O	-0.367024	-0.097216	1.447521
C	1.736864	1.014179	-0.599150
C	2.350636	-0.061115	0.246667
C	1.049605	-0.334536	-0.463837
C	1.170764	2.239852	0.075057
C	2.351417	1.306914	-1.946314
C	3.574563	-0.789708	-0.166475
C	-0.190545	-0.493342	0.325727
C	4.804835	-0.548503	0.288610
C	5.123020	0.525067	1.284360
C	5.978361	-1.357924	-0.173781
C	-2.414512	-1.305801	0.206725
C	-3.266920	-0.105105	-0.135704
C	-2.967026	-2.553449	-0.309419
C	-3.657965	0.029699	-1.575180
C	-3.572109	0.749078	0.840409
C	-4.332381	2.030552	0.731639
C	-3.457936	-3.571355	-0.709607
C	-3.418928	3.236360	0.949756
H	2.236367	0.094278	1.315445
H	1.099945	-0.962290	-1.347331
H	1.946890	3.003624	0.154325
H	0.352118	2.665143	-0.509628
H	0.796473	2.040168	1.075736
H	2.720794	0.410952	-2.443438
H	1.623552	1.780796	-2.607166
H	3.197341	1.988016	-1.836240
H	3.446716	-1.586412	-0.893921
H	5.543806	0.097325	2.197869
H	5.878874	1.206506	0.886206
H	4.256576	1.121997	1.561589
H	5.691031	-2.119189	-0.898038
H	6.737506	-0.722330	-0.636706
H	6.464056	-1.861248	0.665993
H	-2.318571	-1.389228	1.292837
H	-4.345614	-0.764863	-1.870694
H	-4.138296	0.981624	-1.788099
H	-2.784938	-0.051562	-2.224784
H	-3.193289	0.530833	1.835202
H	-5.121525	2.037988	1.489127
H	-4.837626	2.118726	-0.230598
H	-3.884677	-4.478001	-1.065250
H	-2.647033	3.283104	0.181333
H	-3.982750	4.168956	0.920722
H	-2.914669	3.181836	1.915107

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	1.339690
O1	C13	1.436338
O2	C9	1.202698
C3	C6	1.509072
C3	C7	1.509377
C3	C5	1.519759
C3	C4	1.499460
C4	C8	1.483082
C4	H21	1.086044
C4	C5	1.507401
C5	H22	1.084975
C5	C9	1.478717
C6	H25	1.086888
C6	H23	1.091789
C6	H24	1.092204
C7	H28	1.091606
C7	H26	1.089183
C7	H27	1.091365
C8	C10	1.333736
C8	H29	1.086398
C10	C12	1.498710
C10	C11	1.498437
C11	H30	1.092942
C11	H31	1.092795
C11	H32	1.088075
C12	H35	1.092911
C12	H34	1.092969
C12	H33	1.089326
C13	C15	1.458870
C13	H36	1.093528
C13	C14	1.511796
C14	C16	1.497725
C14	C17	1.332503
C15	C19	1.198864
C16	H38	1.087296
C16	H37	1.091567
C16	H39	1.091222
C17	H40	1.086623
C17	C18	1.493995
C18	H42	1.090389
C18	C20	1.528380
C18	H41	1.093888
C19	H43	1.063295
C20	H46	1.090483
C20	H45	1.090171
C20	H44	1.090175

Total SCF energy

	Value	Units
Total Energy	-851.99547841	Eh
Nuclear Repulsion	1545.68207152	Eh
Electronic Energy	-2397.67754993	Eh
One Electron Energy	-4224.29369981	Eh
Two Electron Energy	1826.61614988	Eh
Potential Energy	-1700.01233685	Eh
Kinetic Energy	848.01685845	Eh
Virial Ratio	2.00469168
Dispersion correction	-0.020709029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.19659	-11.01436	0.18223
y	15.98958	-15.67734	0.31224
z	-2.71783	2.19696	-0.52087
μ [Debye]			1.61160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99547841	Eh
Final Single Point Energy	-852.01618744
Nuclear Repulsion	1545.68207152	Eh
Dispersion correction	-0.020709029	Eh

Report data

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