Kinoprene_CONF196_octanol

Title:	Kinoprene_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350237
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_CONF196_octanol
O	4.367349	-3.509044	-0.033223
O	4.408969	-1.868852	1.481540
C	-2.596132	0.801057	-0.471330
C	-3.984799	0.816884	-1.114672
C	-4.583572	2.198094	-1.370811
C	-4.750049	3.039914	-0.110849
C	-5.535612	4.337856	-0.307749
C	-2.159917	-0.653813	-0.240004
C	-1.568830	1.558094	-1.303159
C	-5.751915	5.035098	1.030768
C	-4.852266	5.281021	-1.292115
C	-0.872930	-0.766856	0.501790
C	0.198557	-1.435755	0.062612
C	1.476189	-1.538882	0.762087
C	1.610632	-0.828732	2.070930
C	2.436382	-2.280799	0.168178
C	3.804763	-2.491320	0.639335
C	5.724206	-3.817749	0.264722
C	6.643557	-2.838138	-0.300258
C	7.403844	-2.048079	-0.790042
H	-2.660533	1.281175	0.512288
H	-3.935156	0.272217	-2.064531
H	-4.671597	0.248612	-0.477522
H	-3.977384	2.732823	-2.106758
H	-5.564070	2.061952	-1.839583
H	-3.767947	3.287656	0.308642
H	-5.256713	2.435120	0.650277
H	-6.520118	4.077325	-0.715897
H	-2.093080	-1.179879	-1.197586
H	-2.941489	-1.156742	0.341770
H	-0.579719	1.536189	-0.842066
H	-1.473211	1.124655	-2.302614
H	-1.838700	2.608270	-1.424156
H	-4.800036	5.322433	1.485191
H	-6.272116	4.389011	1.741255
H	-6.347693	5.943230	0.917687
H	-3.841032	5.530171	-0.958321
H	-4.772233	4.852148	-2.292021
H	-5.404741	6.217891	-1.389501
H	-0.837079	-0.253480	1.459008
H	0.138982	-1.940627	-0.897668
H	0.802022	-1.122675	2.742249
H	1.523151	0.250503	1.927766
H	2.550736	-1.023758	2.572832
H	2.188109	-2.784377	-0.759557
H	5.904827	-4.794546	-0.184412
H	5.885184	-3.915662	1.340600
H	8.076815	-1.339746	-1.219276

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	1.343354
O1	C18	1.423071
O2	C17	1.209066
C3	H21	1.096433
C3	C8	1.536373
C3	C4	1.530534
C3	C9	1.523284
C4	H23	1.095712
C4	C5	1.527049
C4	H22	1.096065
C5	C6	1.524428
C5	H24	1.093168
C5	H25	1.095289
C6	C7	1.529880
C6	H26	1.096300
C6	H27	1.096265
C7	C10	1.524651
C7	C11	1.524958
C7	H28	1.097139
C8	H30	1.096473
C8	H29	1.094612
C8	C12	1.489756
C9	H33	1.091027
C9	H31	1.091525
C9	H32	1.093582
C10	H34	1.093222
C10	H36	1.091990
C10	H35	1.092167
C11	H37	1.093658
C11	H38	1.090940
C11	H39	1.091988
C12	H40	1.086787
C12	C13	1.337306
C13	C14	1.460221
C13	H41	1.086546
C14	C15	1.495145
C14	C16	1.350977
C15	H43	1.092198
C15	H44	1.083391
C15	H42	1.091294
C16	C17	1.462455
C16	H45	1.084400
C18	H47	1.092252
C18	H46	1.090173
C18	C19	1.457411
C19	C20	1.200882
C20	H48	1.067177

Solvation input


CPCM Dielectric	-0.02221614Eh
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	-853.24715381	Eh
Nuclear Repulsion	1413.48221204	Eh
Electronic Energy	-2266.72936584	Eh
One Electron Energy	-3961.36218218	Eh
Two Electron Energy	1694.63281634	Eh
Potential Energy	-1702.39075817	Eh
Kinetic Energy	849.14360436	Eh
Virial Ratio	2.00483257
Dispersion correction	-0.018895270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.34309	45.93727	-1.40581
y	32.30826	-32.44613	-0.13787
z	-4.06060	3.69265	-0.36795
μ [Debye]			3.71025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24715381	Eh
Final Single Point Energy	-853.26604908
CPCM Dielectric	-0.02221614	Eh
Nuclear Repulsion	1413.48221204	Eh
Dispersion correction	-0.018895270	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License