Kinoprene_CONF704_octanol

Title:	Kinoprene_CONF704_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350102
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_CONF704_octanol
O	4.809638	-1.686368	-0.104924
O	3.797021	-3.604131	0.427383
C	-2.730713	0.513377	-0.480939
C	-3.590990	1.754081	-0.227572
C	-4.132806	2.419452	-1.486926
C	-5.068414	3.594288	-1.207541
C	-4.485367	4.738996	-0.374885
C	-1.986051	0.144093	0.814516
C	-3.552745	-0.656690	-1.009689
C	-3.229474	5.327801	-1.006713
C	-5.537999	5.822663	-0.168317
C	-1.035100	-0.995703	0.664749
C	0.290971	-0.838326	0.591093
C	1.270542	-1.912258	0.453496
C	0.762127	-3.317660	0.423660
C	2.565041	-1.538850	0.354779
C	3.732086	-2.411837	0.239239
C	6.045942	-2.379893	-0.229211
C	6.591001	-2.769857	1.064955
C	7.057355	-3.078599	2.127322
H	-1.972781	0.771415	-1.230871
H	-4.423074	1.483950	0.434464
H	-2.989677	2.481000	0.327576
H	-3.294202	2.746370	-2.110161
H	-4.682370	1.690837	-2.089231
H	-5.963826	3.216099	-0.701699
H	-5.414479	4.002190	-2.164409
H	-4.217314	4.348723	0.613345
H	-2.727686	-0.104077	1.582190
H	-1.443649	1.024271	1.169683
H	-4.286997	-0.984777	-0.269112
H	-4.096742	-0.393127	-1.917453
H	-2.928317	-1.516700	-1.257694
H	-2.421266	4.598152	-1.081152
H	-2.850358	6.167310	-0.420139
H	-3.432064	5.698201	-2.015347
H	-6.438230	5.423190	0.303638
H	-5.164816	6.627611	0.468113
H	-5.836862	6.269205	-1.120413
H	-1.466887	-1.989798	0.607261
H	0.696717	0.168208	0.650514
H	0.282009	-3.565416	1.372742
H	1.537065	-4.051590	0.238869
H	0.000869	-3.425902	-0.350772
H	2.787006	-0.477688	0.351560
H	6.722771	-1.680108	-0.719737
H	5.948051	-3.253031	-0.878478
H	7.469912	-3.345683	3.074645

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	1.343827
O1	C18	1.422980
O2	C17	1.208793
C3	C4	1.530888
C3	C9	1.524588
C3	H21	1.097015
C3	C8	1.539187
C4	H23	1.094613
C4	H22	1.097099
C4	C5	1.523895
C5	H25	1.093468
C5	H24	1.094785
C5	C6	1.527631
C6	H26	1.095749
C6	H27	1.096240
C6	C7	1.530887
C7	H28	1.095794
C7	C11	1.524808
C7	C10	1.524193
C8	C12	1.491936
C8	H30	1.093187
C8	H29	1.095871
C9	H33	1.091345
C9	H32	1.090612
C9	H31	1.093262
C10	H34	1.091389
C10	H35	1.092050
C10	H36	1.093426
C11	H38	1.091902
C11	H37	1.092125
C11	H39	1.093255
C12	H40	1.085343
C12	C13	1.337407
C13	C14	1.460076
C13	H41	1.086863
C14	C16	1.350891
C14	C15	1.494835
C15	H42	1.092087
C15	H44	1.091318
C15	H43	1.083204
C16	H45	1.084133
C16	C17	1.462002
C18	H47	1.092474
C18	C19	1.457404
C18	H46	1.090143
C19	C20	1.200596
C20	H48	1.067220

Solvation input


CPCM Dielectric	-0.02233449Eh
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	-853.24583129	Eh
Nuclear Repulsion	1411.15093140	Eh
Electronic Energy	-2264.39676270	Eh
One Electron Energy	-3956.63459521	Eh
Two Electron Energy	1692.23783251	Eh
Potential Energy	-1702.39434503	Eh
Kinetic Energy	849.14851374	Eh
Virial Ratio	2.00482521
Dispersion correction	-0.018631904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.55987	46.58270	-0.97718
y	29.82231	-28.88730	0.93500
z	-7.11260	6.82465	-0.28794
μ [Debye]			3.51469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24583129	Eh
Final Single Point Energy	-853.2644632
CPCM Dielectric	-0.02233449	Eh
Nuclear Repulsion	1411.1509314	Eh
Dispersion correction	-0.018631904	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License