Empenthrin-EZ_CONF289_octanol

Title:	Empenthrin-EZ_CONF289_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459158
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_CONF289_octanol
O	-0.835158	0.101777	0.019519
O	0.184740	0.048260	2.006404
C	2.382449	1.750166	0.523779
C	2.787617	0.319530	0.545960
C	1.399025	0.694093	0.042463
C	2.162201	2.471678	1.830484
C	2.924569	2.648058	-0.562818
C	3.779243	-0.271399	-0.385007
C	0.226372	0.261467	0.818061
C	3.793735	-1.566750	-0.711841
C	2.764629	-2.528634	-0.187963
C	4.850911	-2.143860	-1.600222
C	-2.041870	-0.419488	0.597583
C	-3.140673	-0.213621	-0.417160
C	-1.860360	-1.835010	0.921437
C	-2.995398	-0.953317	-1.711157
C	-4.150634	0.593267	-0.087680
C	-5.332778	0.963020	-0.922778
C	-1.738808	-3.002182	1.176336
C	-5.262941	2.420503	-1.372441
H	2.765467	-0.136012	1.533895
H	1.260764	0.660593	-1.032140
H	3.087080	2.968002	2.131898
H	1.395585	3.242872	1.731233
H	1.870712	1.809958	2.642963
H	3.909470	3.033113	-0.289863
H	3.020862	2.138244	-1.521677
H	2.266718	3.506209	-0.712500
H	4.550452	0.381862	-0.783141
H	1.754519	-2.115898	-0.223461
H	2.760896	-3.459582	-0.755677
H	2.960219	-2.793065	0.854941
H	4.410142	-2.596963	-2.492190
H	5.573789	-1.394544	-1.923113
H	5.397582	-2.941597	-1.089525
H	-2.281228	0.126691	1.514208
H	-3.725651	-0.637354	-2.452858
H	-2.005742	-0.803483	-2.146576
H	-3.116661	-2.029839	-1.568051
H	-4.118148	1.069619	0.889575
H	-6.238742	0.817959	-0.327311
H	-5.430531	0.313182	-1.792938
H	-1.625941	-4.038537	1.405251
H	-6.156385	2.699949	-1.932360
H	-5.181929	3.098014	-0.520731
H	-4.398186	2.592207	-2.014929

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	1.435977
O1	C9	1.337915
O2	C9	1.208035
C3	C4	1.487068
C3	C5	1.521209
C3	C6	1.508830
C3	C7	1.510231
C4	C5	1.523809
C4	H21	1.088129
C4	C8	1.482976
C5	C9	1.470997
C5	H22	1.083979
C6	H24	1.091921
C6	H25	1.087640
C6	H23	1.092057
C7	H27	1.090226
C7	H28	1.091602
C7	H26	1.092155
C8	C10	1.336026
C8	H29	1.086289
C10	C11	1.502907
C10	C12	1.496629
C11	H30	1.091757
C11	H32	1.093539
C11	H31	1.090402
C12	H34	1.090085
C12	H35	1.093638
C12	H33	1.093246
C13	H36	1.093529
C13	C15	1.463397
C13	C14	1.509786
C14	C16	1.497559
C14	C17	1.334034
C15	C19	1.200849
C16	H39	1.092741
C16	H38	1.091540
C16	H37	1.087760
C17	C18	1.493844
C17	H40	1.087655
C18	H41	1.093798
C18	C20	1.526870
C18	H42	1.090424
C19	H43	1.067320
C20	H46	1.090905
C20	H44	1.090799
C20	H45	1.091327

Solvation input


CPCM Dielectric	-0.02155800Eh
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	-852.01071739	Eh
Nuclear Repulsion	1543.88993976	Eh
Electronic Energy	-2395.90065715	Eh
One Electron Energy	-4221.42824125	Eh
Two Electron Energy	1825.52758410	Eh
Potential Energy	-1699.98409094	Eh
Kinetic Energy	847.97337355	Eh
Virial Ratio	2.00476117
Dispersion correction	-0.020251270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.62667	-2.79656	-0.16989
y	5.33350	-5.17902	0.15447
z	-10.47525	9.29162	-1.18363
μ [Debye]			3.06464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01071739	Eh
Final Single Point Energy	-852.03096866
CPCM Dielectric	-0.021558	Eh
Nuclear Repulsion	1543.88993976	Eh
Dispersion correction	-0.020251270	Eh

Report data

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