Empenthrin-EZ_CONF242_octanol

Title:	Empenthrin-EZ_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459152
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_CONF242_octanol
O	-1.049834	-0.413577	-0.234083
O	0.042416	-0.867086	1.671475
C	2.085169	1.137901	0.314790
C	2.610387	-0.265774	0.326282
C	1.227701	-0.002475	-0.216965
C	1.752670	1.801268	1.627909
C	2.613912	2.099933	-0.720108
C	3.682764	-0.716775	-0.594347
C	0.047365	-0.478827	0.528953
C	4.962154	-0.889135	-0.250237
C	5.495825	-0.622209	1.124107
C	5.977674	-1.372592	-1.240276
C	-2.316357	-0.829057	0.313062
C	-3.253266	0.359506	0.289252
C	-2.754800	-1.992655	-0.448121
C	-2.734680	1.533772	1.065502
C	-4.426636	0.305743	-0.340577
C	-5.464612	1.375775	-0.439896
C	-3.100672	-2.964785	-1.061264
C	-5.657464	1.827409	-1.885789
H	2.618909	-0.725340	1.310302
H	1.114513	-0.018925	-1.295979
H	2.619122	2.362910	1.983160
H	0.929075	2.510257	1.516345
H	1.483818	1.094889	2.410593
H	1.910123	2.918568	-0.882654
H	3.557208	2.536757	-0.384688
H	2.796689	1.624101	-1.683298
H	3.393475	-0.921808	-1.621369
H	6.326197	0.087604	1.080202
H	4.752226	-0.213919	1.806858
H	5.896732	-1.535401	1.572343
H	6.446236	-2.300415	-0.900686
H	5.541999	-1.557063	-2.222401
H	6.786291	-0.646482	-1.360620
H	-2.175704	-1.135726	1.354593
H	-1.930114	2.045656	0.532179
H	-3.507348	2.272661	1.266372
H	-2.325742	1.219129	2.028697
H	-4.680974	-0.607858	-0.871195
H	-5.224800	2.237548	0.183555
H	-6.413033	0.977094	-0.066858
H	-3.414801	-3.817991	-1.620784
H	-4.744291	2.269320	-2.286698
H	-5.932258	0.991156	-2.530829
H	-6.449472	2.573946	-1.958984

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	1.338031
O1	C13	1.440858
O2	C9	1.206700
C3	C6	1.508275
C3	C7	1.508671
C3	C5	1.522653
C3	C4	1.498763
C4	C8	1.483561
C4	H21	1.086080
C4	C5	1.508729
C5	H22	1.085059
C5	C9	1.475296
C6	H23	1.091963
C6	H25	1.088047
C6	H24	1.092438
C7	H27	1.092305
C7	H28	1.089752
C7	H26	1.091743
C8	C10	1.336023
C8	H29	1.086509
C10	C11	1.498291
C10	C12	1.498395
C11	H31	1.088939
C11	H32	1.093417
C11	H30	1.093289
C12	H35	1.093426
C12	H33	1.093493
C12	H34	1.090143
C13	H36	1.094813
C13	C14	1.513621
C13	C15	1.457941
C14	C17	1.332806
C14	C16	1.500132
C15	C19	1.200254
C16	H39	1.092692
C16	H38	1.087806
C16	H37	1.092605
C17	H40	1.086697
C17	C18	1.494064
C18	H42	1.094352
C18	H41	1.090346
C18	C20	1.527014
C19	H43	1.067567
C20	H44	1.090825
C20	H46	1.090849
C20	H45	1.091287

Solvation input


CPCM Dielectric	-0.02038707Eh
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	-852.01095137	Eh
Nuclear Repulsion	1521.82679459	Eh
Electronic Energy	-2373.83774596	Eh
One Electron Energy	-4177.05268063	Eh
Two Electron Energy	1803.21493468	Eh
Potential Energy	-1699.97243050	Eh
Kinetic Energy	847.96147913	Eh
Virial Ratio	2.00477554
Dispersion correction	-0.020136575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.57447	-8.47359	0.10088
y	13.55911	-12.72739	0.83171
z	-2.54835	1.91697	-0.63139
μ [Debye]			2.66656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01095137	Eh
Final Single Point Energy	-852.03108794
CPCM Dielectric	-0.02038707	Eh
Nuclear Repulsion	1521.82679459	Eh
Dispersion correction	-0.020136575	Eh

Report data

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