Kinoprene_CONF545_octanol

Title:	Kinoprene_CONF545_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350129
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_CONF545_octanol
O	4.430364	-1.328693	-0.135036
O	3.595165	-2.535141	1.547706
C	-3.467967	-0.062928	-0.772315
C	-2.638850	1.219921	-0.716860
C	-3.452863	2.490687	-0.504160
C	-2.581015	3.741063	-0.557865
C	-3.308456	5.072020	-0.341100
C	-2.600424	-1.259980	-1.202815
C	-4.204862	-0.337209	0.534714
C	-4.333560	5.354876	-1.434839
C	-3.947364	5.166013	1.040868
C	-1.504273	-1.593550	-0.248035
C	-0.204413	-1.461694	-0.535299
C	0.902662	-1.794342	0.356249
C	0.566829	-2.312318	1.717744
C	2.148893	-1.588809	-0.123869
C	3.413465	-1.883244	0.546527
C	5.744617	-1.546849	0.365409
C	6.208679	-2.904414	0.108081
C	6.606863	-4.014145	-0.120033
H	-4.221143	0.058799	-1.559682
H	-1.889689	1.135713	0.078599
H	-2.074284	1.314678	-1.651649
H	-4.235770	2.545003	-1.267833
H	-3.966955	2.440962	0.459380
H	-2.071493	3.775929	-1.527383
H	-1.787760	3.649195	0.192566
H	-2.544145	5.855344	-0.400578
H	-2.178318	-1.057833	-2.190898
H	-3.250737	-2.135090	-1.309486
H	-3.528374	-0.335145	1.392442
H	-4.972372	0.413234	0.727389
H	-4.706450	-1.307016	0.510625
H	-4.747868	6.360185	-1.335266
H	-5.172381	4.656598	-1.398072
H	-3.888618	5.282328	-2.429808
H	-4.779771	4.468309	1.153891
H	-3.226308	4.949086	1.832077
H	-4.341764	6.167583	1.223989
H	-1.807825	-1.964646	0.726277
H	0.071758	-1.089901	-1.518336
H	-0.096067	-1.611353	2.228708
H	1.436208	-2.472073	2.343837
H	0.025936	-3.257914	1.642395
H	2.245568	-1.162180	-1.115682
H	5.807976	-1.318053	1.431654
H	6.378441	-0.833554	-0.162015
H	6.961015	-5.000659	-0.319567

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	1.423130
O1	C17	1.343927
O2	C17	1.208447
C3	C4	1.528467
C3	H21	1.096375
C3	C8	1.539771
C3	C9	1.525310
C4	H23	1.096150
C4	C5	1.524042
C4	H22	1.095942
C5	H24	1.095030
C5	H25	1.093239
C5	C6	1.525268
C6	C7	1.532189
C6	H26	1.095807
C6	H27	1.095828
C7	H28	1.096041
C7	C11	1.525409
C7	C10	1.525487
C8	H29	1.093318
C8	H30	1.095492
C8	C12	1.491449
C9	H31	1.092400
C9	H32	1.090578
C9	H33	1.092106
C10	H36	1.092337
C10	H34	1.091885
C10	H35	1.092046
C11	H38	1.092241
C11	H39	1.091892
C11	H37	1.092001
C12	C13	1.337738
C12	H40	1.085882
C13	H41	1.086675
C13	C14	1.459838
C14	C15	1.494909
C14	C16	1.351240
C15	H43	1.083205
C15	H42	1.091727
C15	H44	1.091968
C16	H45	1.083998
C16	C17	1.461255
C18	H46	1.092355
C18	H47	1.090275
C18	C19	1.457585
C19	C20	1.200870
C20	H48	1.066980

Solvation input


CPCM Dielectric	-0.02209256Eh
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	-853.24555046	Eh
Nuclear Repulsion	1436.52439073	Eh
Electronic Energy	-2289.76994119	Eh
One Electron Energy	-4007.52146665	Eh
Two Electron Energy	1717.75152546	Eh
Potential Energy	-1702.39923540	Eh
Kinetic Energy	849.15368493	Eh
Virial Ratio	2.00481876
Dispersion correction	-0.019059015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.71320	42.63632	-1.07688
y	28.08323	-27.37134	0.71189
z	-1.86112	1.24292	-0.61820
μ [Debye]			3.63810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24555046	Eh
Final Single Point Energy	-853.26460948
CPCM Dielectric	-0.02209256	Eh
Nuclear Repulsion	1436.52439073	Eh
Dispersion correction	-0.019059015	Eh

Report data

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