Kinoprene_CONF325_octanol

Title:	Kinoprene_CONF325_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350187
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_CONF325_octanol
O	3.878819	-0.463170	0.342703
O	3.341148	-2.406650	-0.616739
C	-4.216580	-0.435796	0.056966
C	-3.619856	0.522121	-0.979335
C	-3.008196	1.802421	-0.419743
C	-2.341324	2.637396	-1.508653
C	-1.620413	3.902197	-1.029553
C	-3.180927	-0.912083	1.088832
C	-5.424634	0.156752	0.773233
C	-2.572892	4.908324	-0.391979
C	-0.457386	3.585171	-0.094153
C	-1.966800	-1.513733	0.470360
C	-0.725069	-1.049013	0.648301
C	0.486461	-1.621472	0.069193
C	0.335933	-2.817446	-0.814871
C	1.651374	-1.009662	0.377986
C	2.996406	-1.402703	-0.037564
C	5.251127	-0.696397	0.049062
C	5.834937	-1.703014	0.926199
C	6.332145	-2.512884	1.660282
H	-4.559132	-1.320699	-0.492265
H	-2.853071	-0.010678	-1.552400
H	-4.400352	0.781619	-1.702864
H	-3.779083	2.393165	0.083545
H	-2.270132	1.549223	0.345980
H	-3.094022	2.921120	-2.252797
H	-1.618634	2.007351	-2.039440
H	-1.198666	4.374493	-1.924234
H	-3.660593	-1.666214	1.723066
H	-2.897436	-0.088953	1.750238
H	-6.183722	0.489143	0.062316
H	-5.892651	-0.578579	1.431008
H	-5.152981	1.015479	1.390578
H	-2.062605	5.848599	-0.172874
H	-2.985004	4.539346	0.549717
H	-3.413186	5.139278	-1.050590
H	0.224402	2.853017	-0.533224
H	0.124825	4.482542	0.125393
H	-0.799439	3.183531	0.862032
H	-2.136658	-2.380032	-0.163311
H	-0.583998	-0.178542	1.283573
H	-0.363573	-2.599458	-1.623791
H	-0.085234	-3.653187	-0.252407
H	1.269068	-3.145758	-1.255860
H	1.607711	-0.128829	1.008469
H	5.747716	0.261512	0.205120
H	5.393996	-0.974436	-0.997601
H	6.768070	-3.233581	2.315121

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	1.422621
O1	C17	1.343867
O2	C17	1.209215
C3	C4	1.532189
C3	H21	1.096380
C3	C9	1.524318
C3	C8	1.537587
C4	H23	1.095449
C4	H22	1.095554
C4	C5	1.525267
C5	C6	1.525656
C5	H24	1.093867
C5	H25	1.093243
C6	H27	1.095889
C6	C7	1.532635
C6	H26	1.095812
C7	C10	1.525126
C7	H28	1.096079
C7	C11	1.525815
C8	C12	1.489495
C8	H29	1.095922
C8	H30	1.093329
C9	H32	1.091980
C9	H31	1.091834
C9	H33	1.091935
C10	H35	1.092141
C10	H34	1.092024
C10	H36	1.092338
C11	H38	1.091991
C11	H37	1.092551
C11	H39	1.092064
C12	H40	1.086676
C12	C13	1.337731
C13	C14	1.459754
C13	H41	1.086826
C14	C16	1.351550
C14	C15	1.494852
C15	H44	1.083052
C15	H42	1.091411
C15	H43	1.091884
C16	H45	1.084104
C16	C17	1.461600
C18	H47	1.092346
C18	H46	1.090204
C18	C19	1.457217
C19	C20	1.200826
C20	H48	1.066887

Solvation input


CPCM Dielectric	-0.02207415Eh
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	-853.24552185	Eh
Nuclear Repulsion	1493.43949873	Eh
Electronic Energy	-2346.68502058	Eh
One Electron Energy	-4121.33682682	Eh
Two Electron Energy	1774.65180624	Eh
Potential Energy	-1702.39329089	Eh
Kinetic Energy	849.14776904	Eh
Virial Ratio	2.00482572
Dispersion correction	-0.020537188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.47202	35.25677	-1.21525
y	20.65240	-19.98994	0.66246
z	-2.97568	3.14529	0.16961
μ [Debye]			3.54438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24552185	Eh
Final Single Point Energy	-853.26605904
CPCM Dielectric	-0.02207415	Eh
Nuclear Repulsion	1493.43949873	Eh
Dispersion correction	-0.020537188	Eh

Report data

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