Empenthrin-EZ_CONF113_octanol

Title:	Empenthrin-EZ_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459132
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_CONF113_octanol
O	-0.982182	-1.037667	-0.352934
O	-0.183800	0.184208	1.344801
C	1.893233	0.970166	-0.903292
C	2.526683	0.064530	0.111367
C	1.215430	-0.338004	-0.524960
C	1.327975	2.288105	-0.435359
C	2.466314	1.034745	-2.297884
C	3.741526	-0.724070	-0.185558
C	-0.023558	-0.348555	0.273735
C	4.899697	-0.676965	0.480207
C	5.172093	0.208543	1.657651
C	6.055955	-1.538344	0.068728
C	-2.290580	-1.074506	0.248418
C	-3.076165	0.163394	-0.120761
C	-2.921804	-2.292808	-0.250112
C	-3.402423	0.322813	-1.574606
C	-3.413927	1.009597	0.853467
C	-4.195916	2.276680	0.739484
C	-3.472341	-3.283037	-0.646592
C	-5.417152	2.264679	1.654506
H	2.433145	0.417802	1.133141
H	1.263697	-1.107895	-1.287840
H	2.087001	3.066731	-0.535704
H	0.470025	2.587686	-1.041376
H	1.015120	2.276033	0.606620
H	1.721300	1.413564	-3.000477
H	3.322382	1.712415	-2.328390
H	2.799657	0.065128	-2.666064
H	3.675802	-1.401223	-1.032610
H	5.479981	-0.382678	2.524193
H	6.001880	0.886410	1.439935
H	4.322278	0.819224	1.957254
H	5.819799	-2.164200	-0.791938
H	6.928400	-0.930435	-0.186214
H	6.367446	-2.194524	0.886130
H	-2.199050	-1.149519	1.335612
H	-3.741848	1.327612	-1.815871
H	-2.533517	0.116350	-2.202194
H	-4.186770	-0.371874	-1.884730
H	-3.104946	0.760580	1.866213
H	-4.508576	2.466491	-0.287598
H	-3.549690	3.112762	1.026083
H	-3.956964	-4.165426	-1.001037
H	-5.130698	2.123627	2.698096
H	-5.963580	3.206150	1.587129
H	-6.104903	1.461062	1.387606

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	1.336619
O1	C13	1.440447
O2	C9	1.206937
C3	C6	1.508457
C3	C7	1.509132
C3	C5	1.521138
C3	C4	1.500323
C4	C8	1.478478
C4	C5	1.512062
C4	H21	1.085160
C5	H22	1.084918
C5	C9	1.474149
C6	H25	1.088000
C6	H23	1.091993
C6	H24	1.092284
C7	H28	1.089418
C7	H27	1.092254
C7	H26	1.091873
C8	C10	1.336721
C8	H29	1.086440
C10	C12	1.499407
C10	C11	1.498232
C11	H31	1.093367
C11	H32	1.088521
C11	H30	1.093267
C12	H35	1.093501
C12	H34	1.093485
C12	H33	1.090051
C13	C15	1.459875
C13	H36	1.093616
C13	C14	1.511897
C14	C16	1.498507
C14	C17	1.333890
C15	C19	1.200350
C16	H37	1.087676
C16	H38	1.091555
C16	H39	1.092688
C17	C18	1.493318
C17	H40	1.087719
C18	H42	1.094888
C18	H41	1.090267
C18	C20	1.526049
C19	H43	1.067287
C20	H44	1.091344
C20	H45	1.090638
C20	H46	1.090888

Solvation input


CPCM Dielectric	-0.02114488Eh
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	-852.01271510	Eh
Nuclear Repulsion	1529.62981731	Eh
Electronic Energy	-2381.64253241	Eh
One Electron Energy	-4192.87326144	Eh
Two Electron Energy	1811.23072902	Eh
Potential Energy	-1699.98627689	Eh
Kinetic Energy	847.97356179	Eh
Virial Ratio	2.00476330
Dispersion correction	-0.019772916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.88799	-7.75110	0.13689
y	12.69076	-12.41485	0.27591
z	-1.85681	1.05983	-0.79698
μ [Debye]			2.17179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.0127151	Eh
Final Single Point Energy	-852.03248802
CPCM Dielectric	-0.02114488	Eh
Nuclear Repulsion	1529.62981731	Eh
Dispersion correction	-0.019772916	Eh

Report data

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