Kinoprene_CONF100_octanol

Title:	Kinoprene_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350293
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_CONF100_octanol
O	4.894899	-2.886897	-0.413937
O	4.003119	-3.136871	1.618065
C	-2.276887	0.932518	-0.180955
C	-3.355693	1.609980	-1.029063
C	-4.089703	2.753398	-0.337183
C	-5.237717	3.302058	-1.176836
C	-6.092293	4.365275	-0.483228
C	-1.731038	-0.295874	-0.927935
C	-1.150481	1.887162	0.196615
C	-5.292457	5.615497	-0.133654
C	-7.294248	4.728811	-1.348643
C	-0.764311	-1.088281	-0.117555
C	0.505664	-1.320545	-0.467140
C	1.481856	-2.055106	0.332890
C	1.024641	-2.626866	1.636701
C	2.732467	-2.151260	-0.169708
C	3.889981	-2.772869	0.470504
C	6.119964	-3.434099	0.060103
C	6.843987	-2.498634	0.911236
C	7.462009	-1.727240	1.593186
H	-2.749820	0.577309	0.743448
H	-2.903549	1.975955	-1.958694
H	-4.088897	0.852733	-1.328002
H	-4.482595	2.401932	0.624116
H	-3.386423	3.556507	-0.103963
H	-5.887742	2.469535	-1.468784
H	-4.840439	3.715773	-2.111931
H	-6.470069	3.932394	0.451462
H	-1.268196	0.019260	-1.868218
H	-2.576860	-0.941177	-1.191756
H	-0.397980	1.398581	0.817872
H	-0.642799	2.267397	-0.694144
H	-1.516857	2.746188	0.759639
H	-4.477550	5.407633	0.561155
H	-5.926847	6.371044	0.334742
H	-4.855246	6.065100	-1.029352
H	-7.943868	5.450567	-0.849139
H	-6.979351	5.173756	-2.296170
H	-7.899564	3.850634	-1.583239
H	-1.148073	-1.475805	0.822363
H	0.867274	-0.915255	-1.408297
H	0.814004	-1.825394	2.348367
H	1.748573	-3.293072	2.090250
H	0.094818	-3.180213	1.500575
H	2.923414	-1.721526	-1.146588
H	6.706134	-3.650192	-0.833224
H	5.957927	-4.378835	0.584085
H	8.005594	-1.040981	2.203359

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	1.423000
O1	C17	1.343540
O2	C17	1.209212
C3	C8	1.537816
C3	H21	1.097433
C3	C4	1.530380
C3	C9	1.524039
C4	H22	1.096625
C4	H23	1.095617
C4	C5	1.524754
C5	H25	1.092693
C5	H24	1.096352
C5	C6	1.524461
C6	H26	1.095838
C6	H27	1.096993
C6	C7	1.530301
C7	H28	1.097154
C7	C10	1.524793
C7	C11	1.525057
C8	H29	1.094378
C8	H30	1.096099
C8	C12	1.489693
C9	H31	1.091297
C9	H32	1.093513
C9	H33	1.090483
C10	H35	1.092107
C10	H34	1.090890
C10	H36	1.093422
C11	H37	1.091990
C11	H38	1.093135
C11	H39	1.092079
C12	C13	1.337532
C12	H40	1.086689
C13	C14	1.460335
C13	H41	1.086645
C14	C16	1.351251
C14	C15	1.495285
C15	H43	1.083335
C15	H44	1.090548
C15	H42	1.092334
C16	C17	1.461543
C16	H45	1.084171
C18	H47	1.092401
C18	H46	1.090103
C18	C19	1.457303
C19	C20	1.200856
C20	H48	1.067121

Solvation input


CPCM Dielectric	-0.02228675Eh
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	-853.24826462	Eh
Nuclear Repulsion	1394.63336994	Eh
Electronic Energy	-2247.88163456	Eh
One Electron Energy	-3923.70628351	Eh
Two Electron Energy	1675.82464895	Eh
Potential Energy	-1702.39272066	Eh
Kinetic Energy	849.14445604	Eh
Virial Ratio	2.00483287
Dispersion correction	-0.018222749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.07144	48.98850	-1.08294
y	33.27219	-32.89615	0.37604
z	-5.55628	4.83355	-0.72273
μ [Debye]			3.44460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24826462	Eh
Final Single Point Energy	-853.26648737
CPCM Dielectric	-0.02228675	Eh
Nuclear Repulsion	1394.63336994	Eh
Dispersion correction	-0.018222749	Eh

Report data

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