Kinoprene_CONF168_octanol

Title:	Kinoprene_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350252
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_CONF168_octanol
O	3.976830	-2.714317	1.568971
O	3.889092	-2.001983	-0.545349
C	-3.499576	0.163000	0.124146
C	-2.653976	1.281402	0.736635
C	-3.042368	2.700940	0.329880
C	-2.876583	2.970335	-1.162504
C	-2.973049	4.443412	-1.561244
C	-2.896634	-1.215251	0.442566
C	-4.945475	0.220080	0.600937
C	-2.651741	4.614126	-3.041785
C	-4.340658	5.036007	-1.240126
C	-1.553118	-1.414536	-0.171187
C	-0.440370	-1.698195	0.514380
C	0.892311	-1.857186	-0.061666
C	1.029478	-1.729505	-1.545146
C	1.899432	-2.108132	0.803633
C	3.320101	-2.252575	0.491438
C	5.383159	-2.893557	1.449121
C	6.100451	-1.625071	1.468074
C	6.703383	-0.587825	1.507916
H	-3.496201	0.272883	-0.966718
H	-2.701246	1.192217	1.828309
H	-1.603170	1.128103	0.469794
H	-4.066673	2.917416	0.645330
H	-2.407745	3.398604	0.886826
H	-3.620880	2.404211	-1.734371
H	-1.899363	2.587097	-1.479057
H	-2.219437	4.996384	-0.986726
H	-3.573541	-1.983996	0.052174
H	-2.846554	-1.360106	1.526264
H	-5.427303	1.162438	0.336148
H	-5.541179	-0.580533	0.157899
H	-5.006741	0.114087	1.687226
H	-2.665721	5.665329	-3.337135
H	-3.378784	4.088918	-3.666887
H	-1.663327	4.218726	-3.285582
H	-4.560487	5.014941	-0.171626
H	-4.405744	6.077828	-1.561082
H	-5.135870	4.485590	-1.750452
H	-1.511234	-1.300990	-1.251248
H	-0.508439	-1.799259	1.594194
H	2.024564	-1.960041	-1.906059
H	0.783087	-0.714173	-1.863486
H	0.324344	-2.395230	-2.045440
H	1.650004	-2.213380	1.853355
H	5.638109	-3.461963	0.551650
H	5.673587	-3.494237	2.311333
H	7.237219	0.335495	1.542979

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	1.422762
O1	C17	1.343717
O2	C17	1.208915
C3	C8	1.537695
C3	H21	1.096389
C3	C9	1.523552
C3	C4	1.530034
C4	C5	1.526888
C4	H22	1.096330
C4	H23	1.094942
C5	H24	1.093422
C5	H25	1.095295
C5	C6	1.525539
C6	C7	1.529135
C6	H26	1.096132
C6	H27	1.096374
C7	H28	1.097169
C7	C10	1.524593
C7	C11	1.524677
C8	H30	1.094483
C8	H29	1.096165
C8	C12	1.490450
C9	H33	1.093166
C9	H31	1.091013
C9	H32	1.091846
C10	H34	1.091996
C10	H35	1.093246
C10	H36	1.092127
C11	H38	1.092081
C11	H37	1.091082
C11	H39	1.093505
C12	C13	1.337413
C12	H40	1.086820
C13	H41	1.086667
C13	C14	1.460529
C14	C16	1.351299
C14	C15	1.495269
C15	H43	1.092222
C15	H42	1.083329
C15	H44	1.091191
C16	H45	1.084070
C16	C17	1.461722
C18	H46	1.092492
C18	H47	1.090218
C18	C19	1.457369
C19	C20	1.200414
C20	H48	1.067113

Solvation input


CPCM Dielectric	-0.02213823Eh
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	-853.24703676	Eh
Nuclear Repulsion	1443.34421756	Eh
Electronic Energy	-2296.59125432	Eh
One Electron Energy	-4021.14206066	Eh
Two Electron Energy	1724.55080634	Eh
Potential Energy	-1702.39354261	Eh
Kinetic Energy	849.14650586	Eh
Virial Ratio	2.00482900
Dispersion correction	-0.019081859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.20284	40.93227	-1.27057
y	26.73845	-26.83250	-0.09405
z	-10.07952	10.48635	0.40683
μ [Debye]			3.39946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24703676	Eh
Final Single Point Energy	-853.26611861
CPCM Dielectric	-0.02213823	Eh
Nuclear Repulsion	1443.34421756	Eh
Dispersion correction	-0.019081859	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License