Kinoprene_CONF139_octanol

Title:	Kinoprene_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350264
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_CONF139_octanol
O	3.801655	-0.375161	0.460750
O	3.337042	-2.342236	-0.487429
C	-4.277911	-0.532504	0.094566
C	-3.684728	0.449069	-0.921447
C	-3.079888	1.720491	-0.335893
C	-2.443644	2.599398	-1.406987
C	-1.823097	3.899973	-0.892636
C	-3.245117	-1.017234	1.125271
C	-5.494186	0.039470	0.814240
C	-0.666984	3.643898	0.069080
C	-1.360048	4.763255	-2.061200
C	-2.013104	-1.585580	0.509524
C	-0.783735	-1.100175	0.715788
C	0.450188	-1.634645	0.148426
C	0.343715	-2.821213	-0.754120
C	1.593689	-0.995856	0.481207
C	2.954586	-1.346473	0.080398
C	5.183463	-0.565257	0.180915
C	5.795315	-1.527588	1.088831
C	6.312858	-2.299870	1.848194
H	-4.610851	-1.410169	-0.471727
H	-2.914163	-0.067354	-1.504129
H	-4.466086	0.719379	-1.639814
H	-3.846709	2.296219	0.192664
H	-2.329506	1.455130	0.412785
H	-3.202328	2.843866	-2.158853
H	-1.671654	2.025165	-1.933978
H	-2.599371	4.453951	-0.350420
H	-3.719599	-1.792628	1.737286
H	-2.981550	-0.204786	1.807729
H	-6.252480	0.376250	0.104651
H	-5.959284	-0.708680	1.459393
H	-5.231522	0.891288	1.444698
H	-0.204593	4.580108	0.388381
H	0.111197	3.038746	-0.404133
H	-0.985075	3.121036	0.972115
H	-0.944822	5.713299	-1.719039
H	-0.584083	4.256885	-2.641206
H	-2.182503	4.991318	-2.742248
H	-2.158223	-2.442434	-0.142972
H	-0.671575	-0.239217	1.369389
H	1.294826	-3.132891	-1.167905
H	-0.331391	-2.600281	-1.583047
H	-0.086349	-3.668633	-0.216589
H	1.517661	-0.122813	1.119257
H	5.644878	0.413587	0.314413
H	5.342981	-0.865908	-0.856940
H	6.773771	-2.985560	2.522483

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	1.422616
O1	C17	1.343741
O2	C17	1.208406
C3	C4	1.532199
C3	H21	1.096281
C3	C9	1.524602
C3	C8	1.537524
C4	H23	1.095280
C4	H22	1.095437
C4	C5	1.524867
C5	H25	1.092707
C5	H24	1.094920
C5	C6	1.524640
C6	C7	1.530075
C6	H26	1.095750
C6	H27	1.097010
C7	H28	1.097037
C7	C11	1.524865
C7	C10	1.525473
C8	C12	1.489972
C8	H29	1.095870
C8	H30	1.093292
C9	H32	1.091910
C9	H31	1.091763
C9	H33	1.091817
C10	H36	1.090889
C10	H35	1.093483
C10	H34	1.091901
C11	H39	1.091912
C11	H38	1.093133
C11	H37	1.091820
C12	H40	1.086743
C12	C13	1.337726
C13	C14	1.459494
C13	H41	1.086749
C14	C16	1.351440
C14	C15	1.494613
C15	H42	1.083039
C15	H43	1.091650
C15	H44	1.091795
C16	H45	1.084017
C16	C17	1.461376
C18	H46	1.090349
C18	H47	1.092236
C18	C19	1.457654
C19	C20	1.200376
C20	H48	1.066432

Solvation input


CPCM Dielectric	-0.02206064Eh
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	-853.24685954	Eh
Nuclear Repulsion	1489.29567176	Eh
Electronic Energy	-2342.54253130	Eh
One Electron Energy	-4113.03998736	Eh
Two Electron Energy	1770.49745607	Eh
Potential Energy	-1702.40332357	Eh
Kinetic Energy	849.15646403	Eh
Virial Ratio	2.00481701
Dispersion correction	-0.020108903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.00492	33.71614	-1.28878
y	19.79876	-19.16738	0.63139
z	-5.64652	5.85572	0.20920
μ [Debye]			3.68637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24685954	Eh
Final Single Point Energy	-853.26696844
CPCM Dielectric	-0.02206064	Eh
Nuclear Repulsion	1489.29567176	Eh
Dispersion correction	-0.020108903	Eh

Report data

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