Empenthrin-EZ_CONF322_octanol

Title:	Empenthrin-EZ_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459164
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_CONF322_octanol
O	-0.910713	0.029781	0.290428
O	0.203751	-0.550866	2.137687
C	2.273837	1.563624	1.022242
C	2.746846	0.178515	0.744974
C	1.337151	0.569961	0.347862
C	2.037639	1.987870	2.450527
C	2.746113	2.691428	0.136445
C	3.757359	-0.117447	-0.303657
C	0.193097	-0.036625	1.045419
C	3.712949	-1.150877	-1.148320
C	2.609697	-2.163845	-1.161882
C	4.784749	-1.368430	-2.172082
C	-2.097171	-0.578557	0.786277
C	-3.297409	-0.110070	-0.015234
C	-1.971657	-2.036228	0.711003
C	-4.591774	-0.436958	0.663583
C	-3.160287	0.513221	-1.185062
C	-4.245266	1.048034	-2.065037
C	-1.889913	-3.230799	0.619862
C	-4.117916	2.556029	-2.260551
H	2.789504	-0.463023	1.622778
H	1.171157	0.749197	-0.708549
H	1.225076	2.714359	2.516743
H	1.801642	1.156938	3.111936
H	2.937106	2.468037	2.841665
H	2.879186	2.384150	-0.901125
H	2.027405	3.513210	0.146523
H	3.700623	3.086630	0.490956
H	4.605440	0.560241	-0.360244
H	3.020337	-3.176710	-1.150460
H	1.926143	-2.076106	-0.319249
H	2.020588	-2.082659	-2.079846
H	5.289171	-2.325859	-2.016842
H	4.361438	-1.403917	-3.179635
H	5.540256	-0.582855	-2.152082
H	-2.250438	-0.292888	1.833792
H	-5.461130	-0.128143	0.088458
H	-4.686546	-1.510761	0.843540
H	-4.649962	0.050120	1.640498
H	-2.159703	0.686678	-1.568284
H	-5.237426	0.810927	-1.680007
H	-4.171590	0.559774	-3.042120
H	-1.810558	-4.292282	0.543668
H	-3.146477	2.822403	-2.680972
H	-4.884133	2.929725	-2.941228
H	-4.225530	3.088211	-1.314219

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	1.422541
O1	C9	1.338961
O2	C9	1.207314
C3	C4	1.489678
C3	C6	1.508566
C3	C7	1.509842
C3	C5	1.523002
C4	C5	1.515971
C4	H21	1.088086
C4	C8	1.486054
C5	H22	1.084290
C5	C9	1.470847
C6	H23	1.091984
C6	H24	1.087936
C6	H25	1.092058
C7	H28	1.092223
C7	H26	1.090266
C7	H27	1.091773
C8	C10	1.335442
C8	H29	1.087062
C10	C11	1.497816
C10	C12	1.498056
C11	H30	1.093001
C11	H31	1.088565
C11	H32	1.093754
C12	H35	1.090100
C12	H33	1.093257
C12	H34	1.093442
C13	C15	1.465000
C13	H36	1.096533
C13	C14	1.517390
C14	C16	1.497675
C14	C17	1.332588
C15	C19	1.200828
C16	H37	1.087159
C16	H38	1.092895
C16	H39	1.093158
C17	H40	1.085410
C17	C18	1.495848
C18	H41	1.090344
C18	H42	1.094768
C18	C20	1.525940
C19	H43	1.067169
C20	H44	1.091514
C20	H45	1.090898
C20	H46	1.091028

Solvation input


CPCM Dielectric	-0.02129112Eh
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	-852.00959780	Eh
Nuclear Repulsion	1549.70320723	Eh
Electronic Energy	-2401.71280504	Eh
One Electron Energy	-4232.96435835	Eh
Two Electron Energy	1831.25155331	Eh
Potential Energy	-1699.97572918	Eh
Kinetic Energy	847.96613137	Eh
Virial Ratio	2.00476843
Dispersion correction	-0.020115685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.32686	-2.50930	-0.18244
y	8.70817	-8.21440	0.49377
z	-10.35102	9.27725	-1.07377
μ [Debye]			3.03962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.0095978	Eh
Final Single Point Energy	-852.02971349
CPCM Dielectric	-0.02129112	Eh
Nuclear Repulsion	1549.70320723	Eh
Dispersion correction	-0.020115685	Eh

Report data

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