Kinoprene_CONF85_octanol

Title:	Kinoprene_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350085
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_CONF85_octanol
O	3.914350	-2.484910	1.545283
O	3.588949	-2.429821	-0.662195
C	-3.714155	-0.086008	0.042042
C	-2.803085	1.137326	0.152251
C	-3.254675	2.346935	-0.658986
C	-2.244136	3.487231	-0.600188
C	-2.551631	4.673791	-1.514863
C	-3.072301	-1.314712	0.708147
C	-5.091018	0.164475	0.645464
C	-3.872127	5.350778	-1.164425
C	-1.410163	5.683397	-1.472667
C	-1.790626	-1.718089	0.064533
C	-0.612495	-1.786982	0.693388
C	0.660810	-2.125769	0.064375
C	0.648610	-2.452931	-1.394636
C	1.753249	-2.114303	0.859361
C	3.137057	-2.358158	0.456976
C	5.303654	-2.703008	1.327046
C	5.977869	-1.500248	0.855236
C	6.544700	-0.510903	0.478175
H	-3.844428	-0.317311	-1.022882
H	-2.705420	1.416392	1.208732
H	-1.795883	0.863080	-0.177796
H	-3.398685	2.044895	-1.702989
H	-4.228408	2.695417	-0.305167
H	-1.255987	3.093547	-0.863392
H	-2.158714	3.845358	0.433122
H	-2.627419	4.293976	-2.541362
H	-3.777165	-2.150919	0.635796
H	-2.919430	-1.121979	1.774657
H	-5.014407	0.421164	1.705290
H	-5.615232	0.980682	0.146975
H	-5.725383	-0.720650	0.566268
H	-3.868146	5.707280	-0.130707
H	-4.725655	4.680821	-1.278302
H	-4.054714	6.214274	-1.807512
H	-1.292810	6.105252	-0.471066
H	-0.458280	5.224258	-1.748234
H	-1.583516	6.514656	-2.159278
H	-1.853073	-1.945795	-0.996288
H	-0.573308	-1.547703	1.752640
H	-0.079184	-3.240832	-1.595154
H	1.610377	-2.779093	-1.770593
H	0.337109	-1.582144	-1.975464
H	1.613149	-1.897385	1.912333
H	5.472048	-3.529947	0.633391
H	5.706679	-2.999135	2.295551
H	7.049582	0.368846	0.146826

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	C17	1.343377
O1	C18	1.423151
O2	C17	1.209085
C3	C4	1.529294
C3	H21	1.097513
C3	C8	1.537981
C3	C9	1.524012
C4	H22	1.097073
C4	H23	1.094805
C4	C5	1.524858
C5	C6	1.524769
C5	H25	1.093062
C5	H24	1.096316
C6	H27	1.096942
C6	C7	1.529414
C6	H26	1.095765
C7	C10	1.524739
C7	H28	1.097134
C7	C11	1.524478
C8	C12	1.489847
C8	H29	1.096043
C8	H30	1.094513
C9	H33	1.091850
C9	H31	1.093156
C9	H32	1.090635
C10	H34	1.093473
C10	H36	1.092028
C10	H35	1.091018
C11	H37	1.093132
C11	H39	1.092006
C11	H38	1.092166
C12	C13	1.337235
C12	H40	1.086780
C13	H41	1.086648
C13	C14	1.460048
C14	C15	1.495292
C14	C16	1.351132
C15	H42	1.091183
C15	H43	1.082922
C15	H44	1.092092
C16	H45	1.084173
C16	C17	1.461610
C18	H47	1.090010
C18	H46	1.092402
C18	C19	1.457327
C19	C20	1.200948
C20	H48	1.067078

Solvation input


CPCM Dielectric	-0.02221220Eh
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	-853.24792550	Eh
Nuclear Repulsion	1435.99891374	Eh
Electronic Energy	-2289.24683924	Eh
One Electron Energy	-4006.52720664	Eh
Two Electron Energy	1717.28036740	Eh
Potential Energy	-1702.39894383	Eh
Kinetic Energy	849.15101834	Eh
Virial Ratio	2.00482471
Dispersion correction	-0.018454779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.18631	37.92254	-1.26378
y	28.44465	-28.47016	-0.02551
z	-6.98463	7.44504	0.46040
μ [Debye]			3.41941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2479255	Eh
Final Single Point Energy	-853.26638027
CPCM Dielectric	-0.0222122	Eh
Nuclear Repulsion	1435.99891374	Eh
Dispersion correction	-0.018454779	Eh

Report data

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