Kinoprene_CONF165_octanol

Title:	Kinoprene_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350253
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_CONF165_octanol
O	3.987871	-2.734756	1.579156
O	3.915659	-1.994877	-0.526320
C	-3.476122	0.176913	0.111345
C	-2.618703	1.297231	0.703415
C	-3.028596	2.716747	0.318359
C	-2.926121	2.994248	-1.178254
C	-3.060105	4.467619	-1.565615
C	-2.871939	-1.200418	0.431017
C	-4.914639	0.239918	0.609532
C	-2.821180	4.646745	-3.060696
C	-4.415476	5.043336	-1.169677
C	-1.527808	-1.401954	-0.181056
C	-0.418742	-1.689946	0.508577
C	0.916591	-1.851154	-0.060141
C	1.061842	-1.728821	-1.543279
C	1.918246	-2.104668	0.810555
C	3.339340	-2.256694	0.503549
C	5.391858	-2.930324	1.459452
C	6.126476	-1.671707	1.466354
C	6.741807	-0.640804	1.491976
H	-3.488555	0.279533	-0.980111
H	-2.631691	1.202080	1.795548
H	-1.575917	1.151379	0.403062
H	-4.040317	2.927083	0.675429
H	-2.375121	3.414884	0.852469
H	-3.685807	2.420652	-1.721802
H	-1.957704	2.625737	-1.536499
H	-2.283459	5.027713	-1.030081
H	-3.549101	-1.970057	0.042857
H	-2.821237	-1.342918	1.515015
H	-4.958569	0.152567	1.698318
H	-5.402657	1.176548	0.336147
H	-5.515323	-0.569469	0.189804
H	-1.842720	4.264581	-3.359500
H	-2.864130	5.698560	-3.350900
H	-3.574710	4.114438	-3.647218
H	-4.513440	6.082102	-1.492256
H	-5.230957	4.478958	-1.630501
H	-4.573549	5.026499	-0.090331
H	-1.482367	-1.286666	-1.260843
H	-0.492260	-1.792193	1.587921
H	0.814873	-0.715716	-1.867902
H	0.361016	-2.398613	-2.044402
H	2.059362	-1.958773	-1.897852
H	1.663210	-2.209667	1.859003
H	5.638080	-3.508461	0.565759
H	5.675744	-3.528602	2.325445
H	7.286824	0.276274	1.511265

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	1.422588
O1	C17	1.343900
O2	C17	1.208851
C3	C8	1.537618
C3	H21	1.096340
C3	C9	1.523644
C3	C4	1.529976
C4	C5	1.526862
C4	H22	1.096347
C4	H23	1.094937
C5	H24	1.093307
C5	H25	1.095307
C5	C6	1.525568
C6	C7	1.529321
C6	H26	1.096166
C6	H27	1.096345
C7	H28	1.097124
C7	C10	1.524611
C7	C11	1.524876
C8	H30	1.094499
C8	H29	1.096157
C8	C12	1.490617
C9	H31	1.093167
C9	H32	1.090952
C9	H33	1.091833
C10	H35	1.091961
C10	H36	1.093237
C10	H34	1.092116
C11	H37	1.092103
C11	H39	1.090990
C11	H38	1.093568
C12	C13	1.337371
C12	H40	1.086874
C13	H41	1.086666
C13	C14	1.460323
C14	C16	1.351182
C14	C15	1.495246
C15	H42	1.092133
C15	H44	1.083349
C15	H43	1.091285
C16	H45	1.084118
C16	C17	1.461805
C18	H46	1.092499
C18	H47	1.090170
C18	C19	1.457336
C19	C20	1.200854
C20	H48	1.066981

Solvation input


CPCM Dielectric	-0.02221726Eh
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	-853.24704652	Eh
Nuclear Repulsion	1442.17840769	Eh
Electronic Energy	-2295.42545421	Eh
One Electron Energy	-4018.81443080	Eh
Two Electron Energy	1723.38897660	Eh
Potential Energy	-1702.39200400	Eh
Kinetic Energy	849.14495748	Eh
Virial Ratio	2.00483085
Dispersion correction	-0.019091829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.59656	41.32052	-1.27604
y	26.89527	-27.00312	-0.10785
z	-10.08105	10.47066	0.38961
μ [Debye]			3.40233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24704652	Eh
Final Single Point Energy	-853.26613835
CPCM Dielectric	-0.02221726	Eh
Nuclear Repulsion	1442.17840769	Eh
Dispersion correction	-0.019091829	Eh

Report data

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