Empenthrin-EZ_CONF367_octanol

Title:	Empenthrin-EZ_CONF367_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413194
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_CONF367_octanol
O	-0.815612	-0.686968	0.591933
O	-0.938315	1.099937	1.929316
C	2.076580	-0.938768	1.547625
C	2.046725	-0.262982	0.209784
C	1.195839	0.281828	1.346705
C	1.489344	-2.324800	1.669584
C	3.266750	-0.732400	2.454906
C	3.162331	0.560726	-0.297728
C	-0.278626	0.284907	1.328162
C	3.696148	0.482857	-1.520710
C	3.229819	-0.477257	-2.578028
C	4.806452	1.399595	-1.936433
C	-2.249307	-0.740923	0.473159
C	-2.712187	0.133184	-0.669161
C	-2.575781	-2.147913	0.259166
C	-2.249389	-0.272019	-2.035440
C	-3.484114	1.184829	-0.390488
C	-4.037665	2.182785	-1.355562
C	-2.876226	-3.294650	0.069901
C	-3.317001	3.525180	-1.249362
H	1.490692	-0.806556	-0.546134
H	1.576349	1.181064	1.819153
H	1.012979	-2.470361	2.641471
H	0.760407	-2.558540	0.897637
H	2.290823	-3.061983	1.587477
H	4.089978	-1.387309	2.161612
H	3.638916	0.291363	2.445178
H	3.004325	-0.973764	3.486944
H	3.567329	1.299220	0.388294
H	4.050829	-0.752224	-3.242282
H	2.818103	-1.399713	-2.170660
H	2.458374	-0.024467	-3.207731
H	5.707903	0.835600	-2.190879
H	4.534538	1.963332	-2.833443
H	5.066492	2.115823	-1.156891
H	-2.713590	-0.414520	1.407712
H	-2.780540	-1.158841	-2.389800
H	-2.396952	0.515012	-2.772008
H	-1.186307	-0.519974	-2.038297
H	-3.730880	1.370892	0.651958
H	-5.098384	2.329463	-1.133182
H	-3.988288	1.818744	-2.382420
H	-3.132642	-4.319918	-0.079577
H	-3.363296	3.924371	-0.234843
H	-2.264422	3.428127	-1.519056
H	-3.765803	4.263084	-1.915779

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	1.332264
O1	C13	1.439618
O2	C9	1.208656
C3	C6	1.510233
C3	C7	1.510712
C3	C4	1.499132
C3	C5	1.518528
C4	H21	1.084462
C4	C8	1.476699
C4	C5	1.520991
C5	H22	1.084721
C5	C9	1.474585
C6	H23	1.092097
C6	H25	1.092039
C6	H24	1.087146
C7	H28	1.091891
C7	H26	1.092077
C7	H27	1.089354
C8	H29	1.086289
C8	C10	1.336678
C10	C12	1.498669
C10	C11	1.502399
C11	H32	1.093925
C11	H31	1.089212
C11	H30	1.091283
C12	H35	1.090087
C12	H33	1.093365
C12	H34	1.093784
C13	H36	1.093383
C13	C15	1.460137
C13	C14	1.511031
C14	C16	1.498362
C14	C17	1.333974
C15	C19	1.200456
C16	H39	1.091620
C16	H37	1.092770
C16	H38	1.087991
C17	H40	1.087293
C17	C18	1.494558
C18	C20	1.527305
C18	H42	1.090597
C18	H41	1.093660
C19	H43	1.067365
C20	H44	1.091213
C20	H46	1.090888
C20	H45	1.090906

Solvation input


CPCM Dielectric	-0.02182653Eh
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	-852.00975864	Eh
Nuclear Repulsion	1562.25366943	Eh
Electronic Energy	-2414.26342806	Eh
One Electron Energy	-4257.90705233	Eh
Two Electron Energy	1843.64362427	Eh
Potential Energy	-1699.97831946	Eh
Kinetic Energy	847.96856082	Eh
Virial Ratio	2.00476574
Dispersion correction	-0.020754489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.08175	-10.58439	0.49736
y	5.30993	-5.95389	-0.64395
z	-11.15217	10.10255	-1.04962
μ [Debye]			3.37567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00975864	Eh
Final Single Point Energy	-852.03051312
CPCM Dielectric	-0.02182653	Eh
Nuclear Repulsion	1562.25366943	Eh
Dispersion correction	-0.020754489	Eh

Report data

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