Empenthrin-EZ_CONF328_octanol

Title:	Empenthrin-EZ_CONF328_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459165
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_CONF328_octanol
O	-0.879612	0.210851	0.413584
O	0.230384	-0.687517	2.132929
C	2.418636	1.433932	1.288375
C	2.779507	0.083524	0.774350
C	1.391688	0.631375	0.500731
C	2.249997	1.637771	2.773484
C	2.952623	2.653686	0.576138
C	3.729573	-0.117768	-0.350014
C	0.230420	-0.016972	1.129412
C	3.574562	-1.005587	-1.335856
C	2.389119	-1.914273	-1.456285
C	4.593733	-1.148304	-2.425109
C	-2.082329	-0.424619	0.829638
C	-3.266801	0.172072	0.091654
C	-2.004105	-1.862542	0.561959
C	-4.570387	-0.137092	0.761516
C	-3.114483	0.862744	-1.037314
C	-4.199390	1.465443	-1.874458
C	-1.959977	-3.037140	0.315244
C	-4.421704	0.669584	-3.158583
H	2.793448	-0.693430	1.536110
H	1.209984	0.989716	-0.506163
H	3.190571	1.984323	3.205792
H	1.494858	2.397721	2.983195
H	1.967529	0.729324	3.300990
H	2.304716	3.514767	0.751436
H	3.947516	2.910367	0.946347
H	3.026193	2.511533	-0.502319
H	4.627493	0.494825	-0.342137
H	1.744436	-1.910873	-0.579276
H	1.778034	-1.639130	-2.320850
H	2.711310	-2.944709	-1.625319
H	5.015140	-2.156783	-2.439534
H	4.140200	-0.990121	-3.407423
H	5.415795	-0.440815	-2.316648
H	-2.229901	-0.273597	1.905599
H	-4.627280	0.338821	1.743847
H	-5.429621	0.191276	0.181906
H	-4.683794	-1.211263	0.927204
H	-2.114716	0.997683	-1.437165
H	-3.912498	2.487852	-2.135828
H	-5.138710	1.543738	-1.326099
H	-1.919563	-4.080285	0.093935
H	-4.767343	-0.341465	-2.938623
H	-5.171061	1.148482	-3.790622
H	-3.503031	0.585760	-3.741683

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	1.422481
O1	C9	1.340330
O2	C9	1.206929
C3	C5	1.522860
C3	C4	1.489312
C3	C6	1.508489
C3	C7	1.510041
C4	C5	1.516921
C4	H21	1.088177
C4	C8	1.485711
C5	H22	1.084094
C5	C9	1.471101
C6	H23	1.091635
C6	H24	1.091667
C6	H25	1.087808
C7	H28	1.090270
C7	H26	1.091775
C7	H27	1.092132
C8	C10	1.335715
C8	H29	1.087011
C10	C11	1.498495
C10	C12	1.498516
C11	H32	1.092784
C11	H30	1.088473
C11	H31	1.093893
C12	H35	1.089996
C12	H33	1.093079
C12	H34	1.093460
C13	H36	1.096484
C13	C15	1.464716
C13	C14	1.517773
C14	C16	1.497876
C14	C17	1.332215
C15	C19	1.201040
C16	H38	1.087224
C16	H39	1.092775
C16	H37	1.093025
C17	H40	1.085184
C17	C18	1.497024
C18	H41	1.093591
C18	C20	1.527021
C18	H42	1.090481
C19	H43	1.067128
C20	H45	1.091033
C20	H46	1.091326
C20	H44	1.090903

Solvation input


CPCM Dielectric	-0.02129042Eh
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	-852.00925693	Eh
Nuclear Repulsion	1551.38247074	Eh
Electronic Energy	-2403.39172767	Eh
One Electron Energy	-4236.34872484	Eh
Two Electron Energy	1832.95699717	Eh
Potential Energy	-1699.97475569	Eh
Kinetic Energy	847.96549876	Eh
Virial Ratio	2.00476878
Dispersion correction	-0.020339994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.76289	-1.94119	-0.17830
y	5.94231	-5.33024	0.61207
z	-11.45301	10.43856	-1.01445
μ [Debye]			3.04542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00925693	Eh
Final Single Point Energy	-852.02959692
CPCM Dielectric	-0.02129042	Eh
Nuclear Repulsion	1551.38247074	Eh
Dispersion correction	-0.020339994	Eh

Report data

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