Kinoprene_CONF528_octanol

Title:	Kinoprene_CONF528_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350135
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_CONF528_octanol
O	4.171771	-0.969617	0.017268
O	3.369729	-2.486679	1.447466
C	-3.770702	-0.111787	-0.685201
C	-3.038826	1.163265	-0.263066
C	-3.953373	2.292982	0.194688
C	-3.206809	3.556640	0.618871
C	-2.364044	4.243019	-0.459673
C	-2.798080	-1.107867	-1.344903
C	-4.540395	-0.753890	0.464938
C	-3.198006	4.649326	-1.669071
C	-1.652942	5.456166	0.128937
C	-1.715995	-1.588106	-0.437619
C	-0.419890	-1.308642	-0.615525
C	0.673208	-1.757424	0.242374
C	0.325637	-2.592606	1.432493
C	1.916539	-1.362097	-0.109132
C	3.175854	-1.692431	0.556158
C	5.485150	-1.179411	0.522724
C	6.082394	-2.394516	-0.016239
C	6.588909	-3.376275	-0.487103
H	-4.495307	0.159827	-1.461848
H	-2.331376	0.928110	0.540468
H	-2.431138	1.505191	-1.107493
H	-4.672447	2.526437	-0.597314
H	-4.551211	1.957617	1.046780
H	-2.558187	3.310223	1.467026
H	-3.935024	4.281706	1.000979
H	-1.592896	3.543004	-0.800564
H	-2.355993	-0.643672	-2.230697
H	-3.375097	-1.971187	-1.694320
H	-3.900889	-0.936129	1.331678
H	-5.365087	-0.123736	0.799762
H	-4.972437	-1.711379	0.166110
H	-4.010931	5.320905	-1.379211
H	-3.645010	3.790743	-2.172959
H	-2.589306	5.173015	-2.409299
H	-2.370403	6.202694	0.479832
H	-1.024967	5.179912	0.978749
H	-1.010139	5.940956	-0.608769
H	-2.026893	-2.194754	0.407630
H	-0.134887	-0.701026	-1.470252
H	-0.147241	-3.524893	1.117344
H	-0.400614	-2.068144	2.056225
H	1.181824	-2.841418	2.047271
H	2.016421	-0.726097	-0.981335
H	5.497318	-1.197471	1.614849
H	6.062852	-0.311960	0.201995
H	7.036758	-4.252328	-0.900580

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	1.422836
O1	C17	1.343396
O2	C17	1.209482
C3	C4	1.529574
C3	C8	1.540576
C3	H21	1.096361
C3	C9	1.525629
C4	H22	1.096107
C4	H23	1.095105
C4	C5	1.523875
C5	H25	1.093591
C5	C6	1.527783
C5	H24	1.094914
C6	C7	1.531217
C6	H26	1.095810
C6	H27	1.096369
C7	C10	1.524212
C7	H28	1.095854
C7	C11	1.524419
C8	H29	1.093412
C8	H30	1.095610
C8	C12	1.491543
C9	H31	1.092436
C9	H32	1.090559
C9	H33	1.092128
C10	H35	1.091275
C10	H36	1.092110
C10	H34	1.093565
C11	H38	1.092176
C11	H39	1.091983
C11	H37	1.093244
C12	H40	1.085875
C12	C13	1.337774
C13	H41	1.086730
C13	C14	1.460226
C14	C16	1.351189
C14	C15	1.494897
C15	H44	1.083012
C15	H43	1.091578
C15	H42	1.091829
C16	H45	1.084071
C16	C17	1.462055
C18	H47	1.090448
C18	H46	1.092342
C18	C19	1.457279
C19	C20	1.200883
C20	H48	1.067240

Solvation input


CPCM Dielectric	-0.02197631Eh
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	-853.24585479	Eh
Nuclear Repulsion	1455.37183653	Eh
Electronic Energy	-2308.61769133	Eh
One Electron Energy	-4045.14273527	Eh
Two Electron Energy	1736.52504394	Eh
Potential Energy	-1702.38829412	Eh
Kinetic Energy	849.14243932	Eh
Virial Ratio	2.00483242
Dispersion correction	-0.019354875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.50301	38.38502	-1.11799
y	25.18673	-24.54186	0.64487
z	-2.16108	1.59220	-0.56888
μ [Debye]			3.58509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24585479	Eh
Final Single Point Energy	-853.26520967
CPCM Dielectric	-0.02197631	Eh
Nuclear Repulsion	1455.37183653	Eh
Dispersion correction	-0.019354875	Eh

Report data

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