Kinoprene_CONF206_octanol

Title:	Kinoprene_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350234
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_CONF206_octanol
O	4.068955	-0.711261	0.609388
O	3.508859	-2.530467	-0.560231
C	-4.076064	-0.504479	-0.007316
C	-3.524117	0.554548	-0.967151
C	-3.063027	1.857333	-0.322425
C	-2.523214	2.845241	-1.350523
C	-2.019009	4.169860	-0.773164
C	-3.032554	-0.982170	1.012622
C	-5.336431	-0.040294	0.714103
C	-1.333467	4.993957	-1.857392
C	-3.136787	4.977686	-0.122291
C	-1.807448	-1.544557	0.378749
C	-0.563776	-1.121896	0.631166
C	0.653415	-1.683199	0.051878
C	0.501346	-2.778592	-0.953715
C	1.823858	-1.155360	0.473262
C	3.173202	-1.571178	0.094787
C	5.447125	-0.986303	0.389894
C	5.929197	-2.054875	1.255399
C	6.343055	-2.907953	1.992180
H	-4.349011	-1.371916	-0.620148
H	-2.691213	0.122632	-1.532956
H	-4.297726	0.781531	-1.708881
H	-3.894145	2.308400	0.226299
H	-2.282279	1.655271	0.418610
H	-3.298247	3.056010	-2.097878
H	-1.702887	2.365652	-1.896571
H	-1.272853	3.939020	-0.002746
H	-3.494785	-1.765538	1.624908
H	-2.766998	-0.173162	1.698679
H	-5.135631	0.782138	1.403385
H	-6.095632	0.300672	0.007215
H	-5.775059	-0.851611	1.298620
H	-2.031384	5.249478	-2.659107
H	-0.500693	4.450288	-2.308449
H	-0.936015	5.929933	-1.459306
H	-3.923033	5.211288	-0.845461
H	-3.602940	4.448828	0.710316
H	-2.761928	5.925221	0.270330
H	-1.971080	-2.356469	-0.325039
H	-0.425344	-0.309892	1.339996
H	0.015618	-3.645628	-0.501503
H	1.442282	-3.105438	-1.379180
H	-0.143832	-2.447509	-1.769608
H	1.781495	-0.337812	1.183788
H	5.969678	-0.058970	0.625800
H	5.648629	-1.220700	-0.657690
H	6.701695	-3.674236	2.642683

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	1.422385
O1	C17	1.344115
O2	C17	1.209111
C3	C4	1.532145
C3	H21	1.096590
C3	C9	1.524611
C3	C8	1.535375
C4	H22	1.095635
C4	H23	1.095516
C4	C5	1.524967
C5	H25	1.095230
C5	H24	1.093305
C5	C6	1.524581
C6	C7	1.530419
C6	H26	1.097105
C6	H27	1.095952
C7	C11	1.525007
C7	H28	1.097078
C7	C10	1.524682
C8	C12	1.489617
C8	H29	1.096457
C8	H30	1.093475
C9	H31	1.091707
C9	H32	1.091941
C9	H33	1.091920
C10	H36	1.092013
C10	H35	1.092035
C10	H34	1.093218
C11	H39	1.092013
C11	H38	1.090974
C11	H37	1.093493
C12	C13	1.337564
C12	H40	1.086874
C13	H41	1.086717
C13	C14	1.460202
C14	C16	1.351338
C14	C15	1.494733
C15	H42	1.091869
C15	H43	1.083148
C15	H44	1.091582
C16	H45	1.083986
C16	C17	1.461806
C18	H46	1.090257
C18	C19	1.457168
C18	H47	1.092235
C19	C20	1.200778
C20	H48	1.067224

Solvation input


CPCM Dielectric	-0.02197832Eh
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	-853.24724334	Eh
Nuclear Repulsion	1460.75189542	Eh
Electronic Energy	-2313.99913877	Eh
One Electron Energy	-4055.91889975	Eh
Two Electron Energy	1741.91976098	Eh
Potential Energy	-1702.39426383	Eh
Kinetic Energy	849.14702048	Eh
Virial Ratio	2.00482864
Dispersion correction	-0.019258589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.14514	37.95976	-1.18538
y	23.75518	-23.13940	0.61578
z	-6.12355	6.40958	0.28603
μ [Debye]			3.47224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24724334	Eh
Final Single Point Energy	-853.26650193
CPCM Dielectric	-0.02197832	Eh
Nuclear Repulsion	1460.75189542	Eh
Dispersion correction	-0.019258589	Eh

Report data

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