Empenthrin-EZ_CONF72_octanol

Title:	Empenthrin-EZ_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419986
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_CONF72_octanol
O	-0.889898	-1.026868	-0.363325
O	-0.095137	-0.178826	1.546856
C	1.608460	1.514889	-0.513792
C	2.451467	0.493028	0.172860
C	1.149743	0.063230	-0.484044
C	0.907808	2.557220	0.323083
C	2.010896	2.031028	-1.874425
C	3.750071	0.019488	-0.357101
C	0.026475	-0.370442	0.361408
C	4.523282	-0.905527	0.219951
C	4.158874	-1.631767	1.479336
C	5.848731	-1.284273	-0.367066
C	-2.077844	-1.430290	0.313265
C	-3.040644	-0.283710	0.568232
C	-2.705108	-2.450309	-0.523261
C	-4.007835	-0.554892	1.675790
C	-2.991036	0.840265	-0.142463
C	-3.880134	2.038544	0.045621
C	-3.256361	-3.286872	-1.184317
C	-3.685200	3.078741	-1.047841
H	2.384841	0.528116	1.255905
H	1.229562	-0.457223	-1.431774
H	-0.027864	2.872025	-0.144093
H	0.682452	2.220414	1.332680
H	1.542412	3.441465	0.411123
H	2.753755	2.826370	-1.783148
H	2.428226	1.257062	-2.517980
H	1.144519	2.448423	-2.391099
H	4.103440	0.475671	-1.276852
H	4.326382	-2.705214	1.365896
H	4.790313	-1.310194	2.311925
H	3.121206	-1.491719	1.777097
H	5.871633	-2.344437	-0.633643
H	6.085813	-0.707429	-1.261235
H	6.655857	-1.131917	0.354848
H	-1.818179	-1.890816	1.273997
H	-3.494098	-0.560281	2.641111
H	-4.802527	0.186769	1.726786
H	-4.478455	-1.535057	1.566086
H	-2.240420	0.933504	-0.922941
H	-3.680358	2.497982	1.018725
H	-4.929980	1.733439	0.074761
H	-3.745672	-4.025603	-1.779095
H	-3.909971	2.667937	-2.033652
H	-4.335721	3.940043	-0.893267
H	-2.656539	3.443815	-1.069789

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	1.340102
O1	C13	1.425391
O2	C9	1.206977
C3	C5	1.522702
C3	C6	1.509214
C3	C4	1.492096
C3	C7	1.509860
C4	C5	1.520110
C4	H21	1.085660
C4	C8	1.480362
C5	H22	1.084175
C5	C9	1.471255
C6	H24	1.087892
C6	H25	1.091954
C6	H23	1.092171
C7	H27	1.089656
C7	H28	1.091687
C7	H26	1.092126
C8	C10	1.336599
C8	H29	1.085778
C10	C11	1.498756
C10	C12	1.498283
C11	H30	1.092344
C11	H32	1.088591
C11	H31	1.093311
C12	H34	1.090181
C12	H33	1.093405
C12	H35	1.093538
C13	C15	1.460710
C13	C14	1.518762
C13	H36	1.096593
C14	C16	1.495220
C14	C17	1.330740
C15	C19	1.200297
C16	H37	1.093526
C16	H39	1.092814
C16	H38	1.088208
C17	C18	1.503909
C17	H40	1.086860
C18	H41	1.094498
C18	H42	1.093670
C18	C20	1.521732
C19	H43	1.067197
C20	H46	1.091744
C20	H45	1.090372
C20	H44	1.091378

Solvation input


CPCM Dielectric	-0.02100345Eh
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	-852.00927624	Eh
Nuclear Repulsion	1556.84417656	Eh
Electronic Energy	-2408.85345280	Eh
One Electron Energy	-4247.19757689	Eh
Two Electron Energy	1838.34412409	Eh
Potential Energy	-1699.97314624	Eh
Kinetic Energy	847.96386999	Eh
Virial Ratio	2.00477073
Dispersion correction	-0.020693684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.48156	-6.42079	0.06078
y	12.52611	-12.34145	0.18466
z	-1.11281	0.55635	-0.55646
μ [Debye]			1.49825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00927624	Eh
Final Single Point Energy	-852.02996993
CPCM Dielectric	-0.02100345	Eh
Nuclear Repulsion	1556.84417656	Eh
Dispersion correction	-0.020693684	Eh

Report data

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