Kinoprene_CONF695_octanol

Title:	Kinoprene_CONF695_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350104
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_CONF695_octanol
O	4.017520	-3.055280	0.142309
O	3.843006	-1.162804	1.315857
C	-3.482474	-0.073517	-0.790009
C	-4.083705	0.805468	0.313774
C	-4.215888	2.283132	-0.051351
C	-2.880431	3.020484	-0.037091
C	-2.969521	4.522999	-0.310232
C	-2.879340	-1.367790	-0.215348
C	-4.526368	-0.411460	-1.848247
C	-1.620871	5.189118	-0.059636
C	-3.454505	4.822312	-1.724508
C	-1.585447	-1.131302	0.486771
C	-0.427567	-1.688214	0.115405
C	0.871258	-1.438456	0.734310
C	0.927384	-0.462307	1.865246
C	1.921702	-2.124748	0.233936
C	3.320643	-2.022783	0.645897
C	5.414493	-3.091943	0.411206
C	6.148773	-2.118944	-0.387692
C	6.767802	-1.338236	-1.057861
H	-2.671617	0.474741	-1.282812
H	-5.067435	0.399383	0.573056
H	-3.486275	0.733553	1.228651
H	-4.698906	2.380406	-1.028186
H	-4.889108	2.766518	0.663937
H	-2.192235	2.572019	-0.762928
H	-2.418378	2.870611	0.945568
H	-3.692516	4.951033	0.395369
H	-2.728201	-2.095111	-1.017552
H	-3.602641	-1.812253	0.479223
H	-4.083752	-0.952211	-2.686945
H	-5.318545	-1.038667	-1.431572
H	-4.997413	0.485910	-2.253481
H	-1.670121	6.268082	-0.219709
H	-0.854279	4.793235	-0.730993
H	-1.276265	5.025171	0.963651
H	-4.453360	4.426737	-1.914489
H	-3.495071	5.897931	-1.908563
H	-2.781028	4.388393	-2.468659
H	-1.606477	-0.442871	1.326354
H	-0.428647	-2.377899	-0.724391
H	0.618210	0.528698	1.526763
H	1.911775	-0.373343	2.308495
H	0.228480	-0.758893	2.649260
H	1.730381	-2.839749	-0.558251
H	5.734431	-4.100643	0.149322
H	5.621259	-2.947417	1.474032
H	7.302944	-0.626113	-1.645825

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	1.343610
O1	C18	1.423089
O2	C17	1.208831
C3	C8	1.539204
C3	C4	1.533763
C3	H21	1.095870
C3	C9	1.524398
C4	C5	1.527835
C4	H22	1.095380
C4	H23	1.095032
C5	H25	1.094771
C5	C6	1.525561
C5	H24	1.094064
C6	H26	1.096163
C6	C7	1.529737
C6	H27	1.096163
C7	H28	1.097182
C7	C11	1.524787
C7	C10	1.524916
C8	H30	1.096878
C8	H29	1.093330
C8	C12	1.490992
C9	H31	1.091666
C9	H33	1.091499
C9	H32	1.092955
C10	H34	1.091885
C10	H36	1.092130
C10	H35	1.093209
C11	H38	1.092006
C11	H39	1.093443
C11	H37	1.091001
C12	H40	1.085946
C12	C13	1.337442
C13	H41	1.086703
C13	C14	1.460263
C14	C16	1.350853
C14	C15	1.495003
C15	H42	1.091902
C15	H43	1.083240
C15	H44	1.091379
C16	C17	1.461898
C16	H45	1.084154
C18	H46	1.090146
C18	H47	1.092355
C18	C19	1.457440
C19	C20	1.200762
C20	H48	1.067332

Solvation input


CPCM Dielectric	-0.02241160Eh
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	-853.24511172	Eh
Nuclear Repulsion	1445.85193604	Eh
Electronic Energy	-2299.09704776	Eh
One Electron Energy	-4026.09798331	Eh
Two Electron Energy	1727.00093555	Eh
Potential Energy	-1702.38935804	Eh
Kinetic Energy	849.14424631	Eh
Virial Ratio	2.00482941
Dispersion correction	-0.018943165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.57143	39.23959	-1.33183
y	26.58956	-26.94937	-0.35981
z	-5.29552	5.07735	-0.21818
μ [Debye]			3.55019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24511172	Eh
Final Single Point Energy	-853.26405489
CPCM Dielectric	-0.0224116	Eh
Nuclear Repulsion	1445.85193604	Eh
Dispersion correction	-0.018943165	Eh

Report data

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