Kinoprene_CONF750_octanol

Title:	Kinoprene_CONF750_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350094
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_CONF750_octanol
O	4.457563	-2.498742	1.560995
O	3.871806	-3.416123	-0.388550
C	-2.485068	0.654406	-0.322035
C	-3.556252	1.584905	0.251960
C	-3.635836	2.949461	-0.424688
C	-4.668845	3.860078	0.231966
C	-4.808294	5.258766	-0.379996
C	-2.316873	-0.571976	0.593628
C	-2.793850	0.242098	-1.756863
C	-3.530112	6.080916	-0.248570
C	-5.275735	5.214103	-1.831308
C	-1.223893	-1.484431	0.147374
C	-0.007598	-1.504441	0.703310
C	1.120553	-2.309452	0.244361
C	0.888160	-3.248671	-0.895285
C	2.292360	-2.133315	0.892811
C	3.573671	-2.764547	0.584986
C	5.780738	-2.995278	1.394268
C	6.528519	-2.235652	0.399801
C	7.157573	-1.594747	-0.397116
H	-1.530082	1.194051	-0.316882
H	-4.532275	1.088227	0.195732
H	-3.355100	1.735749	1.318360
H	-2.646688	3.417212	-0.389366
H	-3.878605	2.826199	-1.483277
H	-4.424287	3.966536	1.294747
H	-5.646622	3.366653	0.198115
H	-5.586112	5.771590	0.197348
H	-3.263816	-1.121877	0.623555
H	-2.114837	-0.226141	1.610864
H	-2.903878	1.106811	-2.411917
H	-2.002115	-0.375012	-2.184654
H	-3.723727	-0.330691	-1.808783
H	-3.181060	6.118967	0.785753
H	-3.690145	7.110135	-0.576327
H	-2.718624	5.673922	-0.855444
H	-6.184915	4.619191	-1.942938
H	-5.494141	6.216985	-2.203883
H	-4.518400	4.785153	-2.490785
H	-1.441522	-2.129571	-0.697864
H	0.187598	-0.849638	1.548470
H	1.732064	-3.897718	-1.095376
H	0.668918	-2.690891	-1.808510
H	0.017925	-3.874976	-0.692670
H	2.311101	-1.444336	1.729562
H	5.779487	-4.058156	1.141086
H	6.254616	-2.890516	2.370751
H	7.709242	-1.023628	-1.110337

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	1.343321
O1	C18	1.423073
O2	C17	1.208804
C3	C8	1.539721
C3	C4	1.530599
C3	C9	1.524492
C3	H21	1.096924
C4	H23	1.095639
C4	H22	1.096573
C4	C5	1.525188
C5	C6	1.525623
C5	H25	1.093042
C5	H24	1.094739
C6	H26	1.095740
C6	C7	1.533060
C6	H27	1.095747
C7	H28	1.096045
C7	C10	1.525435
C7	C11	1.525386
C8	C12	1.492086
C8	H30	1.093247
C8	H29	1.095440
C9	H31	1.090381
C9	H33	1.093368
C9	H32	1.091180
C10	H35	1.091937
C10	H34	1.092295
C10	H36	1.091995
C11	H39	1.092000
C11	H38	1.091918
C11	H37	1.092241
C12	C13	1.337475
C12	H40	1.085355
C13	H41	1.086814
C13	C14	1.459932
C14	C15	1.494969
C14	C16	1.350794
C15	H42	1.083269
C15	H43	1.092321
C15	H44	1.091155
C16	H45	1.084064
C16	C17	1.461153
C18	C19	1.457797
C18	H46	1.092617
C18	H47	1.090438
C19	C20	1.200644
C20	H48	1.067333

Solvation input


CPCM Dielectric	-0.02211732Eh
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	-853.24570155	Eh
Nuclear Repulsion	1407.19464187	Eh
Electronic Energy	-2260.44034342	Eh
One Electron Energy	-3948.82026689	Eh
Two Electron Energy	1688.37992347	Eh
Potential Energy	-1702.39547938	Eh
Kinetic Energy	849.14977783	Eh
Virial Ratio	2.00482356
Dispersion correction	-0.018436987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.17850	44.02805	-1.15045
y	31.90794	-31.31564	0.59229
z	-8.46661	9.01307	0.54646
μ [Debye]			3.57027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24570155	Eh
Final Single Point Energy	-853.26413854
CPCM Dielectric	-0.02211732	Eh
Nuclear Repulsion	1407.19464187	Eh
Dispersion correction	-0.018436987	Eh

Report data

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