Empenthrin-EZ_CONF65_octanol

Title:	Empenthrin-EZ_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419991
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_CONF65_octanol
O	-0.797119	-0.905450	-0.299282
O	-0.017621	-0.072448	1.623372
C	1.740762	1.615525	-0.387199
C	2.558633	0.558389	0.271920
C	1.248372	0.173984	-0.394131
C	1.052770	2.650726	0.469381
C	2.162394	2.153594	-1.733295
C	3.844155	0.063329	-0.279534
C	0.113169	-0.254031	0.437143
C	4.447893	-1.064025	0.106976
C	3.879454	-1.989723	1.139053
C	5.767358	-1.480329	-0.467060
C	-1.993860	-1.306938	0.362558
C	-2.966922	-0.159808	0.588094
C	-2.603161	-2.336796	-0.475006
C	-3.935222	-0.431511	1.695435
C	-2.918558	0.935586	-0.167330
C	-3.811438	2.133066	-0.089935
C	-3.134343	-3.187201	-1.134982
C	-4.707325	2.239376	-1.321642
H	2.497118	0.561428	1.356792
H	1.320001	-0.326983	-1.352988
H	0.114948	2.976569	0.014464
H	0.834046	2.301757	1.476260
H	1.692392	3.530621	0.563725
H	2.910331	2.941056	-1.617085
H	2.583595	1.387586	-2.384198
H	1.306769	2.588547	-2.253439
H	4.330022	0.674770	-1.034166
H	2.838775	-1.778953	1.381732
H	3.939418	-3.027434	0.803026
H	4.454014	-1.934924	2.068076
H	6.151931	-0.756813	-1.186226
H	6.517285	-1.603797	0.319093
H	5.687496	-2.447461	-0.970721
H	-1.748211	-1.756551	1.331879
H	-4.720171	0.317789	1.767528
H	-4.422630	-1.400460	1.561735
H	-3.419283	-0.471483	2.658316
H	-2.170711	0.990315	-0.954148
H	-3.187463	3.029760	-0.027421
H	-4.424878	2.124137	0.811567
H	-3.609303	-3.925734	-1.741554
H	-5.316203	3.143974	-1.286908
H	-4.119412	2.272446	-2.240527
H	-5.382264	1.385130	-1.391179

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	1.339885
O1	C13	1.425277
O2	C9	1.207153
C3	C5	1.523331
C3	C6	1.509537
C3	C4	1.490264
C3	C7	1.509724
C4	C5	1.519268
C4	H21	1.086619
C4	C8	1.483830
C5	H22	1.084207
C5	C9	1.470680
C6	H24	1.087853
C6	H25	1.091894
C6	H23	1.092077
C7	H27	1.089887
C7	H28	1.091709
C7	H26	1.092250
C8	C10	1.335970
C8	H29	1.086000
C10	C11	1.498407
C10	C12	1.497937
C11	H31	1.092407
C11	H30	1.089188
C11	H32	1.093712
C12	H35	1.093342
C12	H33	1.090216
C12	H34	1.093468
C13	C15	1.460606
C13	C14	1.521060
C13	H36	1.096393
C14	C16	1.495871
C14	C17	1.331500
C15	C19	1.200380
C16	H39	1.093129
C16	H38	1.092842
C16	H37	1.087563
C17	C18	1.495722
C17	H40	1.086901
C18	H41	1.094218
C18	H42	1.090456
C18	C20	1.526767
C19	H43	1.067215
C20	H45	1.091368
C20	H44	1.090980
C20	H46	1.090924

Solvation input


CPCM Dielectric	-0.02093473Eh
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	-852.01028638	Eh
Nuclear Repulsion	1556.63531929	Eh
Electronic Energy	-2408.64560567	Eh
One Electron Energy	-4246.80373359	Eh
Two Electron Energy	1838.15812791	Eh
Potential Energy	-1699.97887382	Eh
Kinetic Energy	847.96858743	Eh
Virial Ratio	2.00476633
Dispersion correction	-0.020737007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30443	-4.23812	0.06631
y	10.20258	-10.05167	0.15091
z	-2.36493	1.70586	-0.65907
μ [Debye]			1.72681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01028638	Eh
Final Single Point Energy	-852.03102339
CPCM Dielectric	-0.02093473	Eh
Nuclear Repulsion	1556.63531929	Eh
Dispersion correction	-0.020737007	Eh

Report data

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