Kinoprene_CONF12_octanol

Title:	Kinoprene_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350280
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_CONF12_octanol
O	3.668428	-0.527964	1.092257
O	3.331472	-1.656362	-0.804111
C	-4.389604	-0.411688	0.239291
C	-3.930585	1.046974	0.353336
C	-2.885016	1.499830	-0.660917
C	-2.489939	2.961156	-0.480346
C	-1.369278	3.437312	-1.408115
C	-3.380615	-1.418638	0.820199
C	-5.726811	-0.595042	0.950902
C	-1.209260	4.950834	-1.317336
C	-0.043289	2.746979	-1.102868
C	-2.086759	-1.526079	0.090440
C	-0.884723	-1.354370	0.651421
C	0.392919	-1.449367	-0.047273
C	0.368601	-1.843514	-1.489362
C	1.498040	-1.137205	0.665466
C	2.883371	-1.157130	0.201775
C	5.060073	-0.465757	0.803557
C	5.720900	-1.748997	1.001055
C	6.287903	-2.790154	1.191022
H	-4.535267	-0.648510	-0.822083
H	-4.809066	1.693294	0.247458
H	-3.556601	1.222028	1.369452
H	-1.998874	0.870106	-0.584458
H	-3.275760	1.353016	-1.674070
H	-2.181073	3.130604	0.558725
H	-3.374629	3.588950	-0.636085
H	-1.653245	3.189821	-2.438519
H	-3.852995	-2.408148	0.796301
H	-3.201551	-1.185785	1.874590
H	-5.643634	-0.352805	2.013568
H	-6.495044	0.053733	0.526690
H	-6.085771	-1.623368	0.876038
H	-0.941613	5.259373	-0.303234
H	-2.132630	5.469189	-1.584358
H	-0.425764	5.312718	-1.986499
H	0.750250	3.105985	-1.761514
H	0.271756	2.942708	-0.074191
H	-0.095853	1.664318	-1.228231
H	-2.161567	-1.768441	-0.966110
H	-0.834327	-1.098387	1.706093
H	1.347290	-1.840264	-1.953464
H	-0.274469	-1.164410	-2.052331
H	-0.056240	-2.842738	-1.603203
H	1.364208	-0.819403	1.693317
H	5.467664	0.268282	1.498934
H	5.240800	-0.094969	-0.208092
H	6.784441	-3.720708	1.353164

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	1.422636
O1	C17	1.343548
O2	C17	1.209063
C3	C4	1.533427
C3	H21	1.097186
C3	C8	1.539305
C3	C9	1.525822
C4	C5	1.525451
C4	H22	1.095750
C4	H23	1.096813
C5	C6	1.524521
C5	H25	1.095771
C5	H24	1.089792
C6	H27	1.095927
C6	H26	1.097169
C6	C7	1.530804
C7	H28	1.097097
C7	C10	1.524662
C7	C11	1.525773
C8	H29	1.096742
C8	H30	1.094543
C8	C12	1.489347
C9	H31	1.093095
C9	H33	1.091747
C9	H32	1.091351
C10	H34	1.093268
C10	H35	1.092064
C10	H36	1.092065
C11	H38	1.093499
C11	H37	1.091973
C11	H39	1.091162
C12	H40	1.086570
C12	C13	1.337563
C13	C14	1.459304
C13	H41	1.086462
C14	C16	1.351567
C14	C15	1.495180
C15	H42	1.083159
C15	H43	1.091630
C15	H44	1.091741
C16	H45	1.084153
C16	C17	1.461009
C18	H46	1.090180
C18	H47	1.092511
C18	C19	1.456847
C19	C20	1.200661
C20	H48	1.067132

Solvation input


CPCM Dielectric	-0.02227622Eh
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	-853.24498975	Eh
Nuclear Repulsion	1500.66879849	Eh
Electronic Energy	-2353.91378824	Eh
One Electron Energy	-4135.81941965	Eh
Two Electron Energy	1781.90563141	Eh
Potential Energy	-1702.39434401	Eh
Kinetic Energy	849.14935426	Eh
Virial Ratio	2.00482322
Dispersion correction	-0.020631205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.10940	32.77738	-1.33201
y	18.91275	-18.45982	0.45293
z	-5.47893	5.81687	0.33794
μ [Debye]			3.67781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24498975	Eh
Final Single Point Energy	-853.26562095
CPCM Dielectric	-0.02227622	Eh
Nuclear Repulsion	1500.66879849	Eh
Dispersion correction	-0.020631205	Eh

Report data

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