Kinoprene_CONF386_octanol

Title:	Kinoprene_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350171
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_CONF386_octanol
O	3.944984	-3.026764	1.311083
O	3.972302	-1.629212	-0.430243
C	-3.391358	0.179023	0.793584
C	-3.490496	1.142923	-0.390585
C	-4.276120	2.416146	-0.096686
C	-4.502530	3.291212	-1.327510
C	-3.239302	3.797628	-2.028302
C	-2.866231	-1.202261	0.356752
C	-2.552269	0.749293	1.931318
C	-3.614768	4.633185	-3.247475
C	-2.343870	4.594842	-1.087604
C	-1.486841	-1.163325	-0.207677
C	-0.417271	-1.692748	0.395558
C	0.952838	-1.627596	-0.104518
C	1.182720	-0.948603	-1.416580
C	1.906347	-2.194108	0.667089
C	3.345573	-2.223746	0.415427
C	5.362340	-3.132404	1.243323
C	6.020023	-1.937983	1.757775
C	6.572849	-0.969231	2.202549
H	-4.405810	0.009408	1.173250
H	-2.481862	1.402087	-0.728912
H	-3.967908	0.625790	-1.231305
H	-5.253177	2.142842	0.315585
H	-3.778072	2.997765	0.683873
H	-5.109006	4.157165	-1.037527
H	-5.105048	2.731122	-2.051462
H	-2.668464	2.932826	-2.385075
H	-3.548343	-1.605206	-0.399581
H	-2.899255	-1.884786	1.210201
H	-1.546619	1.012691	1.595830
H	-3.001788	1.648771	2.353958
H	-2.447801	0.030199	2.746763
H	-4.182719	5.521699	-2.959292
H	-4.228477	4.064848	-3.949685
H	-2.728513	4.972072	-3.787983
H	-1.470347	4.986692	-1.612602
H	-2.880327	5.447001	-0.661209
H	-1.973675	3.991201	-0.257031
H	-1.370377	-0.654216	-1.159332
H	-0.554560	-2.199783	1.346936
H	2.210631	-1.002220	-1.753151
H	0.902852	0.104877	-1.351567
H	0.549085	-1.394415	-2.185230
H	1.592771	-2.682385	1.582750
H	5.699065	-3.346396	0.226483
H	5.619967	-3.991826	1.862482
H	7.056271	-0.096313	2.580983

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	1.422902
O1	C17	1.343998
O2	C17	1.208891
C3	H21	1.096371
C3	C9	1.524374
C3	C4	1.530094
C3	C8	1.540950
C4	C5	1.524690
C4	H22	1.094977
C4	H23	1.096430
C5	H25	1.093437
C5	C6	1.527066
C5	H24	1.095127
C6	H27	1.095826
C6	H26	1.096256
C6	C7	1.530788
C7	C11	1.523897
C7	C10	1.524963
C7	H28	1.095913
C8	H29	1.095300
C8	H30	1.093301
C8	C12	1.490910
C9	H33	1.092227
C9	H32	1.090758
C9	H31	1.092366
C10	H36	1.091990
C10	H34	1.093195
C10	H35	1.092128
C11	H39	1.091457
C11	H37	1.091884
C11	H38	1.093514
C12	H40	1.085543
C12	C13	1.337221
C13	C14	1.459972
C13	H41	1.086763
C14	C15	1.495120
C14	C16	1.351108
C15	H43	1.091958
C15	H42	1.082939
C15	H44	1.091359
C16	C17	1.461364
C16	H45	1.084057
C18	C19	1.457343
C18	H47	1.090108
C18	H46	1.092309
C19	C20	1.200800
C20	H48	1.067190

Solvation input


CPCM Dielectric	-0.02204147Eh
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	-853.24582913	Eh
Nuclear Repulsion	1451.60786320	Eh
Electronic Energy	-2304.85369233	Eh
One Electron Energy	-4037.61008442	Eh
Two Electron Energy	1732.75639210	Eh
Potential Energy	-1702.40039283	Eh
Kinetic Energy	849.15456371	Eh
Virial Ratio	2.00481805
Dispersion correction	-0.019603085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.47135	38.11775	-1.35359
y	27.97828	-28.23540	-0.25712
z	-9.44481	9.70136	0.25655
μ [Debye]			3.56228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24582913	Eh
Final Single Point Energy	-853.26543221
CPCM Dielectric	-0.02204147	Eh
Nuclear Repulsion	1451.6078632	Eh
Dispersion correction	-0.019603085	Eh

Report data

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