Kinoprene_CONF72_octanol

Title:	Kinoprene_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350099
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_CONF72_octanol
O	3.841846	-0.765555	1.326768
O	3.494475	-1.613610	-0.709848
C	-4.286457	-0.452904	0.249610
C	-3.895154	1.022661	0.388549
C	-2.880483	1.545226	-0.623956
C	-2.622444	3.039869	-0.465246
C	-1.461005	3.578941	-1.301818
C	-3.230388	-1.423074	0.803980
C	-5.611044	-0.711798	0.961396
C	-1.688511	3.389562	-2.797430
C	-1.211018	5.048657	-0.983068
C	-1.925560	-1.433495	0.085498
C	-0.735296	-1.304466	0.681777
C	0.555932	-1.341516	0.003728
C	0.556652	-1.518615	-1.481061
C	1.653180	-1.187224	0.777077
C	3.048097	-1.224333	0.344118
C	5.244620	-0.778332	1.089132
C	5.798955	-2.124019	1.167439
C	6.268038	-3.225722	1.256059
H	-4.425677	-0.674948	-0.815837
H	-4.804435	1.626957	0.294126
H	-3.526623	1.200436	1.405989
H	-1.932176	1.012432	-0.523370
H	-3.245293	1.331441	-1.633382
H	-2.416558	3.250814	0.590231
H	-3.533806	3.598643	-0.711453
H	-0.561390	3.016323	-1.022486
H	-3.647568	-2.435571	0.738698
H	-3.073141	-1.223032	1.868645
H	-6.410949	-0.094665	0.548783
H	-5.920290	-1.755012	0.870990
H	-5.536633	-0.482455	2.027490
H	-1.768486	2.337352	-3.074957
H	-0.865574	3.811825	-3.378026
H	-2.606641	3.887515	-3.121172
H	-1.008704	5.200816	0.079313
H	-0.355352	5.438741	-1.538225
H	-2.077442	5.662399	-1.243299
H	-1.980610	-1.578836	-0.989953
H	-0.704940	-1.157937	1.757947
H	1.543888	-1.454503	-1.922237
H	-0.072513	-0.758249	-1.947624
H	0.129363	-2.486972	-1.749443
H	1.506698	-1.014311	1.837310
H	5.677431	-0.155107	1.871902
H	5.491813	-0.319346	0.129054
H	6.684060	-4.206508	1.320528

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	1.422817
O1	C17	1.343918
O2	C17	1.208981
C3	C4	1.532878
C3	H21	1.097207
C3	C8	1.537478
C3	C9	1.525843
C4	C5	1.525712
C4	H22	1.095847
C4	H23	1.096633
C5	C6	1.525035
C5	H25	1.094409
C5	H24	1.092370
C6	C7	1.529507
C6	H27	1.097008
C6	H26	1.095864
C7	H28	1.097211
C7	C11	1.524520
C7	C10	1.524624
C8	H29	1.097019
C8	H30	1.094648
C8	C12	1.489598
C9	H33	1.093019
C9	H32	1.091834
C9	H31	1.091307
C10	H34	1.091129
C10	H36	1.093494
C10	H35	1.092073
C11	H37	1.092125
C11	H38	1.092030
C11	H39	1.093202
C12	H40	1.086623
C12	C13	1.337507
C13	H41	1.086524
C13	C14	1.458901
C14	C15	1.495314
C14	C16	1.351232
C15	H42	1.083227
C15	H44	1.091934
C15	H43	1.091644
C16	C17	1.461035
C16	H45	1.084182
C18	H46	1.090167
C18	H47	1.092484
C18	C19	1.457495
C19	C20	1.200684
C20	H48	1.067320

Solvation input


CPCM Dielectric	-0.02211133Eh
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	-853.24559780	Eh
Nuclear Repulsion	1477.63835448	Eh
Electronic Energy	-2330.88395227	Eh
One Electron Energy	-4089.69878654	Eh
Two Electron Energy	1758.81483427	Eh
Potential Energy	-1702.39635543	Eh
Kinetic Energy	849.15075763	Eh
Virial Ratio	2.00482228
Dispersion correction	-0.019569425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.94062	35.67717	-1.26345
y	20.73328	-20.35421	0.37907
z	-8.12447	8.55616	0.43169
μ [Debye]			3.52784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2455978	Eh
Final Single Point Energy	-853.26516722
CPCM Dielectric	-0.02211133	Eh
Nuclear Repulsion	1477.63835448	Eh
Dispersion correction	-0.019569425	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License