Empenthrin-EZ_CONF93_octanol

Title:	Empenthrin-EZ_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419978
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_CONF93_octanol
O	-0.947734	-0.949888	-0.400626
O	-0.227623	0.394401	1.237516
C	1.950348	1.169958	-0.879546
C	2.529837	0.162300	0.065492
C	1.201789	-0.125110	-0.612369
C	1.455743	2.479169	-0.315487
C	2.535333	1.314094	-2.264305
C	3.697492	-0.675309	-0.275836
C	-0.034186	-0.171433	0.188779
C	4.785554	-0.869135	0.477010
C	5.018536	-0.244022	1.818530
C	5.891394	-1.767132	0.008045
C	-2.235787	-1.080072	0.230215
C	-3.150341	0.042562	-0.192022
C	-2.749396	-2.381917	-0.186582
C	-3.522975	0.099569	-1.643672
C	-3.584686	0.903034	0.728741
C	-4.509789	2.057897	0.482238
C	-3.201889	-3.440145	-0.527699
C	-5.191525	2.541577	1.754713
H	2.437296	0.438324	1.110584
H	1.232055	-0.840288	-1.427181
H	2.253074	3.223034	-0.374107
H	0.609397	2.862083	-0.889924
H	1.152642	2.413426	0.726768
H	3.425463	1.946254	-2.238435
H	2.819476	0.361829	-2.710583
H	1.814714	1.786853	-2.934659
H	3.650981	-1.187870	-1.232458
H	5.990388	0.255458	1.843349
H	4.266022	0.490208	2.099619
H	5.046523	-1.007588	2.600912
H	6.080139	-2.567467	0.728726
H	5.670234	-2.228437	-0.954620
H	6.830275	-1.215539	-0.091378
H	-2.121366	-1.080448	1.317796
H	-3.769182	1.112211	-1.959655
H	-2.710854	-0.249705	-2.282841
H	-4.389380	-0.531021	-1.859267
H	-3.245091	0.771925	1.753425
H	-5.265676	1.786451	-0.258473
H	-3.945231	2.886841	0.041256
H	-3.600333	-4.383277	-0.829136
H	-5.858821	3.378599	1.547493
H	-5.786748	1.750842	2.214377
H	-4.461388	2.877639	2.492967

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	1.440135
O1	C9	1.337146
O2	C9	1.207243
C3	C4	1.498092
C3	C7	1.510146
C3	C6	1.508917
C3	C5	1.519515
C4	H21	1.084883
C4	C5	1.518490
C4	C8	1.476994
C5	H22	1.084580
C5	C9	1.473641
C6	H25	1.087423
C6	H23	1.092020
C6	H24	1.092201
C7	H26	1.092075
C7	H27	1.089362
C7	H28	1.091864
C8	H29	1.086282
C8	C10	1.337245
C10	C11	1.498240
C10	C12	1.499736
C11	H32	1.093589
C11	H31	1.088293
C11	H30	1.092974
C12	H35	1.093452
C12	H33	1.093408
C12	H34	1.090155
C13	H36	1.093583
C13	C14	1.508310
C13	C15	1.460245
C14	C16	1.499798
C14	C17	1.332994
C15	C19	1.200399
C16	H38	1.090903
C16	H39	1.093061
C16	H37	1.088994
C17	H40	1.087424
C17	C18	1.500096
C18	H42	1.095600
C18	H41	1.092566
C18	C20	1.522466
C19	H43	1.067296
C20	H46	1.091355
C20	H44	1.090335
C20	H45	1.091258

Solvation input


CPCM Dielectric	-0.02100096Eh
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	-852.01191284	Eh
Nuclear Repulsion	1524.58515392	Eh
Electronic Energy	-2376.59706676	Eh
One Electron Energy	-4182.80560097	Eh
Two Electron Energy	1806.20853422	Eh
Potential Energy	-1699.97681793	Eh
Kinetic Energy	847.96490510	Eh
Virial Ratio	2.00477261
Dispersion correction	-0.019350647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.60313	-7.45544	0.14769
y	11.83851	-11.72133	0.11719
z	-1.28485	0.50336	-0.78149
μ [Debye]			2.04338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01191284	Eh
Final Single Point Energy	-852.03126348
CPCM Dielectric	-0.02100096	Eh
Nuclear Repulsion	1524.58515392	Eh
Dispersion correction	-0.019350647	Eh

Report data

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