Empenthrin-EZ_CONF67_octanol

Title:	Empenthrin-EZ_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413173
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_CONF67_octanol
O	-0.857691	-0.950409	-0.356959
O	-0.036153	-0.162574	1.567629
C	1.692846	1.538828	-0.467320
C	2.516668	0.489395	0.199791
C	1.206740	0.095074	-0.462365
C	1.007079	2.576976	0.386492
C	2.106116	2.072341	-1.818012
C	3.804802	-0.000783	-0.341789
C	0.076001	-0.330699	0.377759
C	4.535134	-0.982001	0.196442
C	4.127051	-1.748002	1.418304
C	5.852289	-1.382669	-0.394638
C	-2.051306	-1.343814	0.313476
C	-2.998402	-0.185792	0.588699
C	-2.695086	-2.340255	-0.539236
C	-3.983551	-0.493505	1.671835
C	-2.909714	0.951559	-0.097816
C	-3.754970	2.175913	0.050807
C	-3.256539	-3.156469	-1.217206
C	-4.502658	2.502740	-1.238922
H	2.453293	0.504878	1.283594
H	1.275552	-0.410454	-1.419036
H	0.071542	2.905410	-0.071234
H	0.785171	2.230339	1.393541
H	1.649485	3.454859	0.480496
H	2.861430	2.853703	-1.710104
H	2.512877	1.303456	-2.474265
H	1.248180	2.513429	-2.328947
H	4.185384	0.486931	-1.234021
H	3.083462	-1.602843	1.692011
H	4.282805	-2.818710	1.270515
H	4.738590	-1.465304	2.279286
H	5.837022	-2.428375	-0.713824
H	6.122124	-0.771970	-1.256418
H	6.656171	-1.298306	0.341886
H	-1.799460	-1.824168	1.266565
H	-4.481329	-1.449539	1.492528
H	-3.479319	-0.580081	2.637881
H	-4.759582	0.262129	1.767888
H	-2.149034	1.032908	-0.870064
H	-3.103539	3.018672	0.303247
H	-4.464061	2.082898	0.873875
H	-3.750955	-3.883704	-1.821655
H	-5.197403	1.705339	-1.506057
H	-5.076557	3.424527	-1.135823
H	-3.814248	2.635392	-2.075426

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	1.340012
O1	C13	1.424418
O2	C9	1.206911
C3	C5	1.523401
C3	C6	1.508981
C3	C4	1.491653
C3	C7	1.509900
C4	C5	1.519819
C4	H21	1.085765
C4	C8	1.480835
C5	H22	1.084211
C5	C9	1.471619
C6	H24	1.087910
C6	H25	1.091879
C6	H23	1.092068
C7	H27	1.089636
C7	H28	1.091635
C7	H26	1.092094
C8	C10	1.336363
C8	H29	1.085719
C10	C11	1.498745
C10	C12	1.498268
C11	H31	1.092024
C11	H30	1.088607
C11	H32	1.093247
C12	H33	1.093441
C12	H34	1.090151
C12	H35	1.093531
C13	C15	1.460981
C13	C14	1.521103
C13	H36	1.096606
C14	C16	1.496125
C14	C17	1.331441
C15	C19	1.200449
C16	H38	1.093156
C16	H37	1.092673
C16	H39	1.087397
C17	C18	1.495189
C17	H40	1.087023
C18	H41	1.094683
C18	H42	1.090368
C18	C20	1.526189
C19	H43	1.067088
C20	H46	1.091441
C20	H45	1.090725
C20	H44	1.090816

Solvation input


CPCM Dielectric	-0.02121747Eh
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	-852.01048810	Eh
Nuclear Repulsion	1554.17505500	Eh
Electronic Energy	-2406.18554310	Eh
One Electron Energy	-4241.86612587	Eh
Two Electron Energy	1835.68058277	Eh
Potential Energy	-1699.98070438	Eh
Kinetic Energy	847.97021628	Eh
Virial Ratio	2.00476464
Dispersion correction	-0.020588844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.25947	-5.18321	0.07626
y	11.18018	-10.97561	0.20457
z	-1.53870	0.93331	-0.60539
μ [Debye]			1.63578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.0104881	Eh
Final Single Point Energy	-852.03107695
CPCM Dielectric	-0.02121747	Eh
Nuclear Repulsion	1554.175055	Eh
Dispersion correction	-0.020588844	Eh

Report data

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