Kinoprene_CONF88_octanol

Title:	Kinoprene_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350083
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_CONF88_octanol
O	3.961554	-2.576583	1.565663
O	3.659959	-2.398312	-0.638496
C	-3.698872	-0.084584	0.071518
C	-2.816479	1.163624	0.112769
C	-3.360516	2.356262	-0.665712
C	-2.366655	3.511782	-0.720237
C	-2.771763	4.668579	-1.634710
C	-3.003260	-1.274498	0.751879
C	-5.063347	0.147961	0.708696
C	-4.070508	5.332837	-1.190653
C	-1.650632	5.698230	-1.716215
C	-1.719304	-1.647872	0.094507
C	-0.539426	-1.730677	0.718393
C	0.732151	-2.060772	0.080529
C	0.726803	-2.307469	-1.394232
C	1.818816	-2.112151	0.882028
C	3.199218	-2.372769	0.478392
C	5.346024	-2.824549	1.352686
C	6.070447	-1.615932	0.981815
C	6.696309	-0.629799	0.702362
H	-3.855889	-0.352380	-0.981244
H	-2.648409	1.450676	1.158130
H	-1.829608	0.913639	-0.290318
H	-3.600675	2.038240	-1.687124
H	-4.300288	2.695368	-0.223045
H	-1.398755	3.125288	-1.058463
H	-2.198233	3.897651	0.292647
H	-2.927135	4.259252	-2.640685
H	-3.679456	-2.136303	0.708915
H	-2.839385	-1.055893	1.811698
H	-4.963893	0.453687	1.753551
H	-5.630325	0.923171	0.192067
H	-5.669200	-0.760207	0.687717
H	-3.985717	5.717937	-0.170758
H	-4.917353	4.645278	-1.213328
H	-4.324275	6.174774	-1.838214
H	-1.897111	6.505820	-2.408639
H	-1.459630	6.151606	-0.739934
H	-0.715763	5.247968	-2.056864
H	-1.784601	-1.852103	-0.970915
H	-0.498234	-1.522098	1.784038
H	-0.034002	-3.044981	-1.651116
H	1.677205	-2.659668	-1.774946
H	0.469295	-1.390964	-1.928563
H	1.674987	-1.946982	1.943839
H	5.500502	-3.605899	0.605615
H	5.723017	-3.200092	2.303560
H	7.248303	0.246020	0.443005

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	1.343449
O1	C18	1.422534
O2	C17	1.208459
C3	C9	1.523767
C3	C4	1.529164
C3	H21	1.097578
C3	C8	1.537095
C4	H23	1.094937
C4	H22	1.097008
C4	C5	1.524596
C5	H24	1.096402
C5	C6	1.525110
C5	H25	1.092757
C6	H27	1.096902
C6	C7	1.529233
C6	H26	1.095721
C7	C10	1.524849
C7	H28	1.097121
C7	C11	1.524388
C8	H30	1.094468
C8	H29	1.096264
C8	C12	1.489996
C9	H31	1.093198
C9	H32	1.090560
C9	H33	1.091910
C10	H34	1.093470
C10	H36	1.092058
C10	H35	1.091054
C11	H38	1.093232
C11	H39	1.092134
C11	H37	1.091973
C12	H40	1.086783
C12	C13	1.337237
C13	H41	1.086647
C13	C14	1.460391
C14	C15	1.495262
C14	C16	1.351252
C15	H42	1.090292
C15	H43	1.082706
C15	H44	1.091697
C16	H45	1.084163
C16	C17	1.461627
C18	H47	1.089641
C18	H46	1.092010
C18	C19	1.457082
C19	C20	1.200939
C20	H48	1.067250

Solvation input


CPCM Dielectric	-0.02216426Eh
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	-853.24805711	Eh
Nuclear Repulsion	1431.69490773	Eh
Electronic Energy	-2284.94296484	Eh
One Electron Energy	-3997.89878733	Eh
Two Electron Energy	1712.95582249	Eh
Potential Energy	-1702.40458948	Eh
Kinetic Energy	849.15653236	Eh
Virial Ratio	2.00481834
Dispersion correction	-0.018420639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.19757	38.91297	-1.28460
y	28.72083	-28.77513	-0.05430
z	-7.65183	8.10425	0.45243
μ [Debye]			3.46453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24805711	Eh
Final Single Point Energy	-853.26647775
CPCM Dielectric	-0.02216426	Eh
Nuclear Repulsion	1431.69490773	Eh
Dispersion correction	-0.018420639	Eh

Report data

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