Kinoprene_CONF306_octanol

Title:	Kinoprene_CONF306_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350195
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_CONF306_octanol
O	3.595733	-1.285672	1.101196
O	3.122907	-2.217126	-0.872363
C	-4.261309	-0.237780	-0.400628
C	-3.365273	0.791561	-1.096832
C	-2.682760	1.806163	-0.184891
C	-1.708611	2.686688	-0.960938
C	-0.875128	3.661738	-0.122970
C	-3.499013	-1.092859	0.628901
C	-5.479167	0.402550	0.254619
C	-1.739324	4.676605	0.617803
C	0.064015	2.940431	0.840171
C	-2.246041	-1.681723	0.077899
C	-1.025367	-1.413503	0.554941
C	0.233280	-1.895498	-0.004600
C	0.164045	-2.838080	-1.162377
C	1.366318	-1.441338	0.574922
C	2.740323	-1.712779	0.157324
C	4.985886	-1.436743	0.838187
C	5.464537	-0.460500	-0.132091
C	5.862876	0.354588	-0.918190
H	-4.623846	-0.916221	-1.181652
H	-2.595411	0.259712	-1.666311
H	-3.965284	1.324823	-1.842246
H	-3.434661	2.426506	0.311030
H	-2.145500	1.282625	0.610321
H	-2.264431	3.255201	-1.714979
H	-1.021825	2.040365	-1.518974
H	-0.249496	4.218299	-0.830179
H	-4.163124	-1.900719	0.955600
H	-3.272097	-0.500391	1.519457
H	-6.152751	-0.353241	0.663804
H	-5.197424	1.064101	1.076218
H	-6.049608	0.994528	-0.463903
H	-2.426801	5.188514	-0.059323
H	-1.124698	5.440878	1.097934
H	-2.337506	4.206253	1.401201
H	0.744833	3.643032	1.325279
H	-0.480895	2.423055	1.632887
H	0.675791	2.196976	0.323743
H	-2.364563	-2.336020	-0.781619
H	-0.939786	-0.748571	1.410319
H	-0.274762	-2.341384	-2.030598
H	-0.486478	-3.679915	-0.919549
H	1.129972	-3.231602	-1.455094
H	1.269813	-0.794402	1.439628
H	5.221666	-2.450609	0.506787
H	5.481808	-1.280501	1.796513
H	6.217771	1.078086	-1.617844

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	1.422857
O1	C17	1.343518
O2	C17	1.208715
C3	C9	1.523991
C3	C4	1.532032
C3	H21	1.096227
C3	C8	1.540190
C4	H22	1.095380
C4	C5	1.525411
C4	H23	1.095456
C5	H24	1.093672
C5	C6	1.525300
C5	H25	1.093207
C6	H27	1.095816
C6	H26	1.095774
C6	C7	1.532190
C7	H28	1.096047
C7	C11	1.526406
C7	C10	1.524970
C8	H30	1.093435
C8	H29	1.095634
C8	C12	1.490068
C9	H33	1.091840
C9	H31	1.091956
C9	H32	1.091812
C10	H35	1.091973
C10	H36	1.092138
C10	H34	1.092326
C11	H39	1.092563
C11	H37	1.092012
C11	H38	1.092247
C12	H40	1.086703
C12	C13	1.337743
C13	C14	1.459314
C13	H41	1.086798
C14	C16	1.351252
C14	C15	1.494557
C15	H44	1.083309
C15	H42	1.092276
C15	H43	1.091252
C16	C17	1.461492
C16	H45	1.084231
C18	H47	1.090293
C18	H46	1.092402
C18	C19	1.457257
C19	C20	1.200414
C20	H48	1.067200

Solvation input


CPCM Dielectric	-0.02213668Eh
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	-853.24489110	Eh
Nuclear Repulsion	1517.03253461	Eh
Electronic Energy	-2370.27742572	Eh
One Electron Energy	-4168.64978801	Eh
Two Electron Energy	1798.37236229	Eh
Potential Energy	-1702.39702518	Eh
Kinetic Energy	849.15213408	Eh
Virial Ratio	2.00481982
Dispersion correction	-0.021247458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.60606	31.41994	-1.18612
y	19.00117	-18.83443	0.16674
z	0.14671	0.40298	0.54969
μ [Debye]			3.34981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2448911	Eh
Final Single Point Energy	-853.26613856
CPCM Dielectric	-0.02213668	Eh
Nuclear Repulsion	1517.03253461	Eh
Dispersion correction	-0.021247458	Eh

Report data

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