Empenthrin-EZ_CONF437_octanol

Title:	Empenthrin-EZ_CONF437_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413183
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_CONF437_octanol
O	-0.782446	-0.727093	0.679428
O	-0.848034	1.171212	1.857697
C	2.089534	-1.038292	1.612787
C	2.075225	-0.409652	0.254364
C	1.255752	0.209835	1.384131
C	1.452493	-2.396932	1.790103
C	3.285031	-0.848246	2.517715
C	3.217382	0.338328	-0.302404
C	-0.215363	0.278945	1.343389
C	3.495356	0.522372	-1.597869
C	2.670454	0.005812	-2.736945
C	4.713237	1.292233	-2.014325
C	-2.206247	-0.713614	0.492939
C	-2.590150	0.186342	-0.657387
C	-2.580413	-2.099827	0.224484
C	-1.992378	-0.151155	-1.992665
C	-3.450901	1.178391	-0.428933
C	-3.995056	2.147405	-1.425882
C	-2.906827	-3.229606	-0.016141
C	-3.662637	3.590007	-1.056260
H	1.480445	-0.954452	-0.469734
H	1.674999	1.108371	1.823334
H	2.229045	-3.163845	1.751422
H	0.962807	-2.480732	2.762479
H	0.723815	-2.641762	1.021598
H	3.683947	0.165218	2.497153
H	3.010585	-1.065132	3.552035
H	4.091536	-1.530293	2.240478
H	3.894690	0.783716	0.420026
H	3.229804	-0.731279	-3.318129
H	1.734061	-0.456455	-2.432733
H	2.425555	0.816642	-3.426974
H	5.302256	1.627691	-1.160884
H	5.362394	0.686296	-2.652167
H	4.440828	2.172874	-2.602342
H	-2.702387	-0.386255	1.411241
H	-2.619735	-0.852414	-2.547306
H	-1.863394	0.732032	-2.615584
H	-1.011868	-0.616526	-1.891687
H	-3.812475	1.314695	0.587825
H	-5.083368	2.033255	-1.460005
H	-3.635319	1.929267	-2.432161
H	-3.204781	-4.235181	-0.213648
H	-2.585161	3.758690	-1.051419
H	-4.106443	4.287369	-1.767719
H	-4.042036	3.843816	-0.065159

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	1.332119
O1	C13	1.436025
O2	C9	1.208688
C3	C6	1.511015
C3	C7	1.511365
C3	C4	1.496899
C3	C5	1.518320
C4	H21	1.083923
C4	C8	1.474445
C4	C5	1.526982
C5	H22	1.084451
C5	C9	1.473301
C6	H24	1.091939
C6	H23	1.092101
C6	H25	1.086974
C7	H26	1.089342
C7	H27	1.091869
C7	H28	1.092016
C8	H29	1.085828
C8	C10	1.337674
C10	C12	1.499785
C10	C11	1.498263
C11	H30	1.092680
C11	H31	1.087689
C11	H32	1.092502
C12	H33	1.089879
C12	H35	1.093389
C12	H34	1.093347
C13	H36	1.093891
C13	C15	1.460704
C13	C14	1.510150
C14	C16	1.501400
C14	C17	1.333133
C15	C19	1.200353
C16	H39	1.090031
C16	H37	1.092231
C16	H38	1.088432
C17	H40	1.087709
C17	C18	1.492984
C18	C20	1.525852
C18	H42	1.090684
C18	H41	1.094814
C19	H43	1.067224
C20	H46	1.091166
C20	H44	1.090611
C20	H45	1.090620

Solvation input


CPCM Dielectric	-0.02276638Eh
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	-852.00951310	Eh
Nuclear Repulsion	1566.46523026	Eh
Electronic Energy	-2418.47474337	Eh
One Electron Energy	-4266.31566120	Eh
Two Electron Energy	1847.84091783	Eh
Potential Energy	-1699.99029959	Eh
Kinetic Energy	847.98078649	Eh
Virial Ratio	2.00475096
Dispersion correction	-0.020978148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.72603	-9.28978	0.43626
y	5.80464	-6.49190	-0.68726
z	-11.00182	9.97749	-1.02433
μ [Debye]			3.32567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.0095131	Eh
Final Single Point Energy	-852.03049125
CPCM Dielectric	-0.02276638	Eh
Nuclear Repulsion	1566.46523026	Eh
Dispersion correction	-0.020978148	Eh

Report data

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