Kinoprene_CONF146_octanol

Title:	Kinoprene_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350258
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF146_octanol
O	3.852760	-0.414642	0.484745
O	3.364418	-2.378208	-0.459878
C	-4.252309	-0.534527	0.099956
C	-3.679165	0.453518	-0.920991
C	-3.092084	1.736406	-0.342190
C	-2.505397	2.636009	-1.423812
C	-1.929164	3.961942	-0.923168
C	-3.208024	-0.998562	1.127781
C	-5.476039	0.018755	0.821513
C	-0.760299	3.756147	0.034724
C	-1.503333	4.830581	-2.101808
C	-1.977009	-1.565943	0.509290
C	-0.746706	-1.080676	0.710587
C	0.484741	-1.624051	0.146151
C	0.371097	-2.809220	-0.757808
C	1.633751	-0.999371	0.486956
C	2.992950	-1.373613	0.100965
C	5.233086	-0.629592	0.215017
C	5.816480	-1.622012	1.109221
C	6.308977	-2.423889	1.855093
H	-4.572586	-1.419460	-0.462429
H	-2.903637	-0.051953	-1.506809
H	-4.468599	0.709601	-1.635825
H	-3.860098	2.289912	0.208115
H	-2.317211	1.486106	0.386804
H	-3.283485	2.848625	-2.165570
H	-1.719494	2.090274	-1.960550
H	-2.722211	4.492346	-0.381695
H	-3.671226	-1.771028	1.752205
H	-2.945664	-0.176566	1.799219
H	-6.241943	0.340572	0.113109
H	-5.926594	-0.735585	1.469755
H	-5.226669	0.876713	1.449084
H	0.034197	3.169539	-0.434975
H	-1.056561	3.235756	0.946654
H	-0.326143	4.710875	0.338647
H	-2.336081	5.019700	-2.782301
H	-1.124012	5.799380	-1.770722
H	-0.710347	4.348404	-2.679457
H	-2.123624	-2.425515	-0.139320
H	-0.631562	-0.217738	1.361051
H	1.318854	-3.119119	-1.180723
H	-0.311730	-2.587330	-1.580169
H	-0.052715	-3.658794	-0.218240
H	1.564577	-0.125155	1.124320
H	5.713286	0.336827	0.371200
H	5.396102	-0.913810	-0.827133
H	6.746699	-3.137607	2.516474

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	C18	1.422764
O1	C17	1.343944
O2	C17	1.209026
C3	C4	1.532012
C3	H21	1.096340
C3	C9	1.524559
C3	C8	1.536972
C4	H23	1.095341
C4	H22	1.095503
C4	C5	1.524951
C5	H25	1.092937
C5	H24	1.095011
C5	C6	1.524268
C6	C7	1.529963
C6	H26	1.095825
C6	H27	1.097068
C7	H28	1.097016
C7	C11	1.524814
C7	C10	1.525173
C8	C12	1.489916
C8	H29	1.095977
C8	H30	1.093316
C9	H32	1.091900
C9	H31	1.091793
C9	H33	1.091844
C10	H36	1.091955
C10	H34	1.093595
C10	H35	1.090960
C11	H38	1.091821
C11	H37	1.091928
C11	H39	1.093160
C12	H40	1.086764
C12	C13	1.337778
C13	C14	1.459557
C13	H41	1.086749
C14	C16	1.351517
C14	C15	1.494885
C15	H42	1.083115
C15	H43	1.091680
C15	H44	1.092028
C16	H45	1.084099
C16	C17	1.461666
C18	H47	1.092443
C18	H46	1.090390
C18	C19	1.457685
C19	C20	1.200785
C20	H48	1.066967

Solvation input


CPCM Dielectric	-0.02214394Eh
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	-853.24697052	Eh
Nuclear Repulsion	1484.97953478	Eh
Electronic Energy	-2338.22650530	Eh
One Electron Energy	-4104.41438830	Eh
Two Electron Energy	1766.18788301	Eh
Potential Energy	-1702.39598057	Eh
Kinetic Energy	849.14901005	Eh
Virial Ratio	2.00482596
Dispersion correction	-0.019953100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.49591	34.21270	-1.28321
y	20.26803	-19.63260	0.63543
z	-5.85204	6.05879	0.20675
μ [Debye]			3.67740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24697052	Eh
Final Single Point Energy	-853.26692362
CPCM Dielectric	-0.02214394	Eh
Nuclear Repulsion	1484.97953478	Eh
Dispersion correction	-0.019953100	Eh

Report data

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