Empenthrin-EZ_CONF128_octanol

Title:	Empenthrin-EZ_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459138
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_CONF128_octanol
O	-0.931384	-0.909510	-0.412094
O	-0.272916	0.446788	1.242795
C	1.969797	1.290939	-0.747746
C	2.521741	0.182920	0.095566
C	1.183172	0.000247	-0.606813
C	1.522093	2.558240	-0.059686
C	2.554350	1.550142	-2.116363
C	3.665985	-0.646233	-0.329061
C	-0.052700	-0.098953	0.188706
C	4.701624	-1.033313	0.423465
C	4.892290	-0.692842	1.869380
C	5.795335	-1.876339	-0.162515
C	-2.222282	-1.088913	0.200828
C	-3.183963	-0.035317	-0.289783
C	-2.652359	-2.434362	-0.168761
C	-3.531265	-0.068505	-1.747665
C	-3.669218	0.850046	0.580922
C	-4.635911	1.953579	0.265309
C	-3.038866	-3.530877	-0.467600
C	-5.319390	2.505050	1.508584
H	2.433519	0.360653	1.162179
H	1.199630	-0.637687	-1.483604
H	0.670309	3.009652	-0.572896
H	1.248529	2.411216	0.982253
H	2.337146	3.284704	-0.081249
H	2.788944	0.637343	-2.662396
H	1.851860	2.122305	-2.725747
H	3.473142	2.134777	-2.035866
H	3.655289	-0.970036	-1.365781
H	4.120226	-0.043980	2.278467
H	4.918518	-1.601186	2.477887
H	5.854457	-0.196504	2.021425
H	5.620183	-2.110458	-1.212615
H	6.762685	-1.372215	-0.087054
H	5.898730	-2.820226	0.379894
H	-2.131974	-1.035218	1.289078
H	-4.305600	-0.810904	-1.957484
H	-3.896594	0.894137	-2.101419
H	-2.667551	-0.331927	-2.360358
H	-3.341826	0.782748	1.615774
H	-5.390970	1.604190	-0.443200
H	-4.105988	2.766671	-0.242797
H	-3.352878	-4.515278	-0.735010
H	-6.014232	3.304813	1.250515
H	-5.885679	1.731570	2.029967
H	-4.593091	2.914836	2.212716

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	1.440235
O1	C9	1.337927
O2	C9	1.207241
C3	C5	1.518067
C3	C7	1.510629
C3	C6	1.509939
C3	C4	1.497840
C4	C5	1.522653
C4	H21	1.084913
C4	C8	1.475499
C5	H22	1.084432
C5	C9	1.473116
C6	H25	1.092029
C6	H24	1.087240
C6	H23	1.092105
C7	H28	1.091997
C7	H26	1.089215
C7	H27	1.091884
C8	H29	1.086163
C8	C10	1.337413
C10	C11	1.497646
C10	C12	1.500090
C11	H30	1.088328
C11	H31	1.093644
C11	H32	1.093268
C12	H34	1.093436
C12	H33	1.090046
C12	H35	1.093536
C13	H36	1.093310
C13	C14	1.508507
C13	C15	1.460067
C14	C16	1.499046
C14	C17	1.333217
C15	C19	1.200432
C16	H37	1.093058
C16	H39	1.091231
C16	H38	1.088709
C17	H40	1.087489
C17	C18	1.500631
C18	H42	1.095495
C18	H41	1.092782
C18	C20	1.522168
C19	H43	1.067313
C20	H46	1.091438
C20	H44	1.090425
C20	H45	1.091235

Solvation input


CPCM Dielectric	-0.02096063Eh
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	-852.01180251	Eh
Nuclear Repulsion	1522.88364957	Eh
Electronic Energy	-2374.89545208	Eh
One Electron Energy	-4179.38887911	Eh
Two Electron Energy	1804.49342703	Eh
Potential Energy	-1699.97336874	Eh
Kinetic Energy	847.96156623	Eh
Virial Ratio	2.00477644
Dispersion correction	-0.019190429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.22585	-7.04978	0.17607
y	11.07813	-11.00702	0.07111
z	-1.50808	0.71188	-0.79619
μ [Debye]			2.08052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01180251	Eh
Final Single Point Energy	-852.03099294
CPCM Dielectric	-0.02096063	Eh
Nuclear Repulsion	1522.88364957	Eh
Dispersion correction	-0.019190429	Eh

Report data

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