Kinoprene_CONF502_octanol

Title:	Kinoprene_CONF502_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350145
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_CONF502_octanol
O	3.887730	-2.585518	1.506996
O	3.680176	-2.041119	-0.648138
C	-3.627321	0.138045	0.215505
C	-2.774656	1.263370	0.810479
C	-2.968840	2.634909	0.163986
C	-2.356667	2.724087	-1.231481
C	-2.489080	4.079472	-1.934682
C	-3.055416	-1.242457	0.580068
C	-5.079107	0.240081	0.667681
C	-3.940950	4.437816	-2.233364
C	-1.798733	5.204482	-1.170552
C	-1.739470	-1.498640	-0.070074
C	-0.598216	-1.735636	0.585357
C	0.711399	-1.912924	-0.036113
C	0.786251	-1.869424	-1.529018
C	1.758516	-2.097774	0.797764
C	3.166868	-2.230302	0.429965
C	5.295396	-2.705872	1.336902
C	5.946054	-1.406984	1.220337
C	6.479932	-0.333498	1.160490
H	-3.609032	0.215888	-0.877892
H	-2.993417	1.328416	1.882168
H	-1.713667	1.002737	0.739887
H	-4.033169	2.886790	0.130436
H	-2.505645	3.385616	0.810396
H	-2.800819	1.960210	-1.878075
H	-1.292781	2.470487	-1.159362
H	-1.975145	3.976872	-2.897413
H	-3.764151	-2.008703	0.245928
H	-2.974186	-1.339045	1.667192
H	-5.511599	1.212974	0.427917
H	-5.701140	-0.517267	0.186519
H	-5.164993	0.100161	1.748278
H	-4.004958	5.342793	-2.841152
H	-4.512255	4.622867	-1.321218
H	-4.446028	3.640053	-2.782601
H	-0.763305	4.951668	-0.931093
H	-1.781838	6.124370	-1.758656
H	-2.307223	5.433697	-0.231687
H	-1.742056	-1.455530	-1.155880
H	-0.619249	-1.764150	1.671372
H	0.050288	-2.547434	-1.963807
H	1.761220	-2.137512	-1.917700
H	0.543645	-0.867627	-1.890482
H	1.557226	-2.142978	1.862049
H	5.541321	-3.333888	0.477475
H	5.652629	-3.218004	2.230494
H	6.951795	0.621826	1.099391

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	1.423004
O1	C17	1.343807
O2	C17	1.208959
C3	C8	1.538105
C3	H21	1.096317
C3	C9	1.523994
C3	C4	1.532119
C4	C5	1.528653
C4	H22	1.095721
C4	H23	1.094811
C5	C6	1.526446
C5	H25	1.093598
C5	H24	1.094242
C6	C7	1.532675
C6	H26	1.094926
C6	H27	1.096069
C7	C10	1.524975
C7	H28	1.096133
C7	C11	1.525163
C8	H30	1.094425
C8	H29	1.095942
C8	C12	1.489976
C9	H33	1.092998
C9	H32	1.091796
C9	H31	1.091356
C10	H35	1.092082
C10	H34	1.092010
C10	H36	1.092333
C11	H38	1.091946
C11	H39	1.092048
C11	H37	1.092413
C12	C13	1.337243
C12	H40	1.086665
C13	H41	1.086593
C13	C14	1.460393
C14	C15	1.495413
C14	C16	1.351286
C15	H44	1.092296
C15	H43	1.083286
C15	H42	1.091046
C16	H45	1.084096
C16	C17	1.461607
C18	H46	1.092473
C18	H47	1.090138
C18	C19	1.457413
C19	C20	1.200408
C20	H48	1.067254

Solvation input


CPCM Dielectric	-0.02212121Eh
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	-853.24492413	Eh
Nuclear Repulsion	1457.66833519	Eh
Electronic Energy	-2310.91325932	Eh
One Electron Energy	-4049.83404408	Eh
Two Electron Energy	1738.92078476	Eh
Potential Energy	-1702.39176987	Eh
Kinetic Energy	849.14684574	Eh
Virial Ratio	2.00482611
Dispersion correction	-0.019471606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.73568	38.48935	-1.24632
y	26.29638	-26.35971	-0.06334
z	-8.12235	8.52236	0.40001
μ [Debye]			3.33096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24492413	Eh
Final Single Point Energy	-853.26439573
CPCM Dielectric	-0.02212121	Eh
Nuclear Repulsion	1457.66833519	Eh
Dispersion correction	-0.019471606	Eh

Report data

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