Kinoprene_CONF296_octanol

Title:	Kinoprene_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350202
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_CONF296_octanol
O	4.058814	-1.608973	-0.480332
O	3.205753	-2.632537	1.310361
C	-3.939754	0.119456	-0.006569
C	-3.231055	1.054175	0.976601
C	-2.343053	2.129140	0.355961
C	-3.085285	3.100464	-0.554031
C	-2.245800	4.286927	-1.032223
C	-2.964292	-0.575198	-0.973162
C	-4.801457	-0.888658	0.746841
C	-1.068062	3.846224	-1.895872
C	-3.115900	5.284178	-1.788299
C	-1.874129	-1.329556	-0.290447
C	-0.572209	-1.135592	-0.528078
C	0.526824	-1.827264	0.138960
C	0.181791	-2.840092	1.183355
C	1.776410	-1.487620	-0.246820
C	3.034389	-1.988790	0.301865
C	5.366976	-1.976758	-0.057674
C	5.814015	-1.190031	1.084840
C	6.200444	-0.527631	2.008837
H	-4.613475	0.716503	-0.630508
H	-3.991037	1.538290	1.599831
H	-2.624931	0.452271	1.663370
H	-1.875774	2.696086	1.168310
H	-1.518889	1.657245	-0.185684
H	-3.962029	3.482511	-0.018177
H	-3.475571	2.572183	-1.431925
H	-1.845747	4.794644	-0.145752
H	-2.529732	0.155300	-1.660334
H	-3.541508	-1.271932	-1.592279
H	-4.211225	-1.514842	1.419709
H	-5.550761	-0.381200	1.357689
H	-5.333660	-1.551315	0.061238
H	-1.411482	3.290569	-2.772971
H	-0.371088	3.206304	-1.352713
H	-0.499115	4.706013	-2.256036
H	-3.543553	4.833724	-2.688064
H	-3.945801	5.639391	-1.173546
H	-2.543209	6.159668	-2.101518
H	-2.182986	-2.073504	0.437706
H	-0.285702	-0.389490	-1.264513
H	-0.289188	-2.352716	2.039872
H	1.039301	-3.394723	1.544820
H	-0.543114	-3.554872	0.791652
H	1.881473	-0.762907	-1.046184
H	6.013447	-1.784803	-0.914088
H	5.427392	-3.043856	0.168116
H	6.538064	0.058017	2.834248

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	1.343704
O1	C18	1.423093
O2	C17	1.208652
C3	C4	1.530548
C3	C8	1.538952
C3	H21	1.095292
C3	C9	1.525271
C4	H22	1.095607
C4	C5	1.526202
C4	H23	1.096050
C5	C6	1.523963
C5	H24	1.095303
C5	H25	1.093303
C6	C7	1.530064
C6	H26	1.096257
C6	H27	1.096404
C7	H28	1.097110
C7	C11	1.524216
C7	C10	1.525508
C8	H29	1.093012
C8	C12	1.491178
C8	H30	1.096322
C9	H33	1.091973
C9	H31	1.092351
C9	H32	1.091836
C10	H36	1.092088
C10	H34	1.093614
C10	H35	1.091005
C11	H39	1.092046
C11	H38	1.092169
C11	H37	1.093331
C12	H40	1.085844
C12	C13	1.337567
C13	H41	1.086780
C13	C14	1.459871
C14	C16	1.351166
C14	C15	1.495202
C15	H43	1.083326
C15	H42	1.092235
C15	H44	1.090793
C16	H45	1.084080
C16	C17	1.461074
C18	H46	1.090053
C18	H47	1.092396
C18	C19	1.457437
C19	C20	1.200780
C20	H48	1.066899

Solvation input


CPCM Dielectric	-0.02231812Eh
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	-853.24591606	Eh
Nuclear Repulsion	1478.40351805	Eh
Electronic Energy	-2331.64943410	Eh
One Electron Energy	-4091.21373619	Eh
Two Electron Energy	1759.56430209	Eh
Potential Energy	-1702.39549439	Eh
Kinetic Energy	849.14957833	Eh
Virial Ratio	2.00482405
Dispersion correction	-0.020208641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.21928	36.13340	-1.08588
y	21.87726	-21.47575	0.40151
z	-5.77112	5.03750	-0.73362
μ [Debye]			3.48379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24591606	Eh
Final Single Point Energy	-853.2661247
CPCM Dielectric	-0.02231812	Eh
Nuclear Repulsion	1478.40351805	Eh
Dispersion correction	-0.020208641	Eh

Report data

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