Kinoprene_CONF735_octanol

Title:	Kinoprene_CONF735_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350096
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_CONF735_octanol
O	4.625941	-1.355276	0.470510
O	3.759680	-3.295499	-0.218260
C	-2.941175	0.519899	0.077936
C	-3.934695	1.474673	0.744139
C	-4.527516	2.561185	-0.151181
C	-3.485977	3.477203	-0.783789
C	-4.061282	4.635093	-1.602243
C	-2.383361	-0.448165	1.136873
C	-3.563419	-0.226141	-1.095793
C	-4.810266	5.640827	-0.734519
C	-2.952167	5.335121	-2.380185
C	-1.309054	-1.340751	0.609956
C	-0.005495	-1.116985	0.809760
C	1.087408	-1.940478	0.300150
C	0.731288	-3.151918	-0.500291
C	2.340972	-1.525176	0.585596
C	3.595975	-2.181206	0.221655
C	5.936709	-1.845733	0.213906
C	6.367707	-2.809249	1.218163
C	6.733454	-3.589498	2.054244
H	-2.092173	1.102472	-0.296911
H	-4.752960	0.884147	1.172040
H	-3.436932	1.957712	1.592365
H	-5.141783	2.111659	-0.937893
H	-5.217578	3.149587	0.460057
H	-2.835659	2.885814	-1.436504
H	-2.834343	3.884953	-0.000580
H	-4.769313	4.215900	-2.328092
H	-3.206337	-1.057418	1.526174
H	-1.994762	0.136025	1.975563
H	-2.846640	-0.888448	-1.584555
H	-4.409482	-0.837659	-0.770671
H	-3.929483	0.459001	-1.861814
H	-5.658628	5.194514	-0.213499
H	-5.201387	6.465242	-1.334458
H	-4.149279	6.072107	0.022407
H	-2.206236	5.762703	-1.704846
H	-2.432813	4.645112	-3.048494
H	-3.343993	6.150518	-2.991810
H	-1.627559	-2.193232	0.018484
H	0.286036	-0.255723	1.405350
H	0.169049	-3.858975	0.112966
H	1.593632	-3.669210	-0.902740
H	0.083304	-2.873963	-1.333333
H	2.454230	-0.602343	1.143196
H	6.584585	-0.969474	0.242733
H	6.012816	-2.277779	-0.786543
H	7.056735	-4.280893	2.799993

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	1.422852
O1	C17	1.343473
O2	C17	1.209121
C3	C8	1.539367
C3	C4	1.530523
C3	C9	1.523615
C3	H21	1.095767
C4	C5	1.527594
C4	H23	1.095711
C4	H22	1.096074
C5	H25	1.093624
C5	H24	1.094675
C5	C6	1.524495
C6	H27	1.097408
C6	C7	1.530213
C6	H26	1.094848
C7	H28	1.097218
C7	C11	1.524916
C7	C10	1.524934
C8	H30	1.093475
C8	C12	1.492812
C8	H29	1.095461
C9	H31	1.091472
C9	H33	1.090968
C9	H32	1.093381
C10	H35	1.092045
C10	H36	1.093546
C10	H34	1.091043
C11	H39	1.092010
C11	H38	1.092006
C11	H37	1.093308
C12	C13	1.337632
C12	H40	1.085361
C13	C14	1.460233
C13	H41	1.086964
C14	C16	1.351065
C14	C15	1.495030
C15	H43	1.083141
C15	H44	1.091376
C15	H42	1.091845
C16	H45	1.084143
C16	C17	1.462143
C18	H46	1.090140
C18	C19	1.456933
C18	H47	1.092408
C19	C20	1.200663
C20	H48	1.067089

Solvation input


CPCM Dielectric	-0.02222612Eh
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	-853.24587603	Eh
Nuclear Repulsion	1419.45982577	Eh
Electronic Energy	-2272.70570180	Eh
One Electron Energy	-3973.28476420	Eh
Two Electron Energy	1700.57906240	Eh
Potential Energy	-1702.39007168	Eh
Kinetic Energy	849.14419566	Eh
Virial Ratio	2.00483037
Dispersion correction	-0.018687213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.73462	43.65889	-1.07573
y	29.42021	-28.47001	0.95020
z	-8.84020	8.88910	0.04890
μ [Debye]			3.65035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24587603	Eh
Final Single Point Energy	-853.26456324
CPCM Dielectric	-0.02222612	Eh
Nuclear Repulsion	1419.45982577	Eh
Dispersion correction	-0.018687213	Eh

Report data

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