Kinoprene_CONF595_octanol

Title:	Kinoprene_CONF595_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350121
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_CONF595_octanol
O	3.842672	-2.802367	0.512843
O	3.800809	-0.578755	0.700026
C	-3.605202	-0.632599	-1.029405
C	-3.366721	0.851696	-1.323879
C	-4.036741	1.833586	-0.365949
C	-3.575746	3.276743	-0.568935
C	-2.139078	3.582421	-0.131125
C	-3.070444	-1.074178	0.347885
C	-5.071523	-1.023306	-1.167373
C	-1.735366	4.978835	-0.591117
C	-1.960484	3.452895	1.377850
C	-1.677188	-0.610756	0.605310
C	-0.591819	-1.387223	0.524124
C	0.781814	-0.923032	0.701001
C	0.987758	0.520203	1.037258
C	1.758575	-1.842833	0.539009
C	3.202488	-1.624506	0.602172
C	5.265132	-2.773710	0.515259
C	5.807810	-2.267787	-0.739564
C	6.266078	-1.875988	-1.777732
H	-3.037191	-1.194030	-1.779810
H	-2.287930	1.032166	-1.345024
H	-3.714636	1.060923	-2.341069
H	-5.120553	1.790788	-0.505226
H	-3.865077	1.535926	0.672816
H	-4.249624	3.950246	-0.027179
H	-3.686959	3.534727	-1.628425
H	-1.463102	2.867447	-0.614419
H	-3.123052	-2.164193	0.408884
H	-3.727150	-0.683690	1.131964
H	-5.695396	-0.533064	-0.417102
H	-5.461948	-0.751907	-2.150407
H	-5.207391	-2.100098	-1.047776
H	-0.710950	5.217762	-0.298275
H	-2.386603	5.741291	-0.155108
H	-1.797308	5.077068	-1.676840
H	-2.592183	4.171288	1.908081
H	-2.218446	2.459489	1.747858
H	-0.927121	3.647297	1.672461
H	-1.562120	0.442145	0.843335
H	-0.717115	-2.440173	0.285949
H	2.025262	0.774945	1.215651
H	0.415234	0.783999	1.928591
H	0.617952	1.155237	0.228664
H	1.461386	-2.862829	0.323129
H	5.575065	-3.809001	0.659259
H	5.650149	-2.194615	1.357652
H	6.672422	-1.518040	-2.697472

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	1.422751
O1	C17	1.343567
O2	C17	1.208784
C3	C8	1.542040
C3	C4	1.531901
C3	C9	1.523740
C3	H21	1.095878
C4	H22	1.093987
C4	H23	1.095215
C4	C5	1.526651
C5	H25	1.094122
C5	H24	1.093562
C5	C6	1.528536
C6	H27	1.096104
C6	H26	1.096001
C6	C7	1.532688
C7	C10	1.524647
C7	C11	1.525017
C7	H28	1.096223
C8	H29	1.092987
C8	H30	1.094771
C8	C12	1.490701
C9	H33	1.091900
C9	H32	1.091991
C9	H31	1.091999
C10	H34	1.091911
C10	H35	1.093413
C10	H36	1.091916
C11	H38	1.091011
C11	H37	1.093745
C11	H39	1.091983
C12	C13	1.336981
C12	H40	1.085586
C13	C14	1.460694
C13	H41	1.086798
C14	C15	1.496131
C14	C16	1.351420
C15	H43	1.091717
C15	H42	1.083112
C15	H44	1.092634
C16	C17	1.461691
C16	H45	1.084121
C18	H47	1.092344
C18	H46	1.090239
C18	C19	1.457751
C19	C20	1.200545
C20	H48	1.067316

Solvation input


CPCM Dielectric	-0.02243185Eh
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	-853.24392243	Eh
Nuclear Repulsion	1490.30802075	Eh
Electronic Energy	-2343.55194318	Eh
One Electron Energy	-4114.85544544	Eh
Two Electron Energy	1771.30350226	Eh
Potential Energy	-1702.38802630	Eh
Kinetic Energy	849.14410388	Eh
Virial Ratio	2.00482818
Dispersion correction	-0.021486624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.44234	37.15112	-1.29122
y	23.33431	-23.75285	-0.41855
z	-2.11384	2.10700	-0.00684
μ [Debye]			3.45019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24392243	Eh
Final Single Point Energy	-853.26540905
CPCM Dielectric	-0.02243185	Eh
Nuclear Repulsion	1490.30802075	Eh
Dispersion correction	-0.021486624	Eh

Report data

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