Kinoprene_CONF588_octanol

Title:	Kinoprene_CONF588_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350122
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_CONF588_octanol
O	3.801812	-2.734040	0.133182
O	3.931349	-0.503879	0.168723
C	-3.751552	-0.767191	-0.010331
C	-3.642752	0.417573	-0.975039
C	-4.108000	1.763560	-0.428642
C	-3.856136	2.923312	-1.391515
C	-2.387392	3.301085	-1.611165
C	-2.890136	-0.605136	1.258256
C	-5.193033	-1.075017	0.376350
C	-2.267866	4.318420	-2.740464
C	-1.740543	3.845519	-0.341312
C	-1.491294	-0.181999	0.959231
C	-0.449070	-1.017370	0.899854
C	0.919951	-0.634049	0.566055
C	1.189194	0.806876	0.268084
C	1.836484	-1.626701	0.545320
C	3.265857	-1.508489	0.264384
C	5.199655	-2.815382	-0.118490
C	5.988286	-2.540286	1.075661
C	6.649863	-2.343509	2.058468
H	-3.356468	-1.638982	-0.544212
H	-2.605397	0.493428	-1.314313
H	-4.225219	0.182966	-1.872791
H	-5.180428	1.717002	-0.219304
H	-3.630868	1.973067	0.533714
H	-4.387874	3.811145	-1.030372
H	-4.309042	2.678120	-2.359155
H	-1.834691	2.404723	-1.915664
H	-2.888193	-1.555953	1.797551
H	-3.354351	0.131269	1.921619
H	-5.816332	-1.224166	-0.507871
H	-5.255961	-1.984698	0.977078
H	-5.639310	-0.269148	0.962590
H	-2.815754	5.235500	-2.506296
H	-2.669336	3.926294	-3.677582
H	-1.227247	4.596318	-2.920888
H	-1.765073	3.129793	0.482176
H	-0.692644	4.102369	-0.510212
H	-2.249902	4.751592	-0.001020
H	-1.343624	0.873519	0.752397
H	-0.611650	-2.070373	1.114459
H	2.188568	0.986649	-0.109987
H	1.056969	1.409570	1.169666
H	0.476547	1.184026	-0.467646
H	1.494583	-2.634119	0.753576
H	5.498530	-2.151040	-0.932402
H	5.375419	-3.839238	-0.449085
H	7.240758	-2.151581	2.926382

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	1.422646
O1	C17	1.344038
O2	C17	1.208831
C3	C9	1.523859
C3	C4	1.531720
C3	H21	1.095965
C3	C8	1.541951
C4	H22	1.094060
C4	H23	1.095567
C4	C5	1.525348
C5	H24	1.093660
C5	C6	1.528262
C5	H25	1.094384
C6	C7	1.532373
C6	H26	1.096092
C6	H27	1.096162
C7	C10	1.524655
C7	H28	1.096204
C7	C11	1.525565
C8	H30	1.094458
C8	H29	1.093113
C8	C12	1.491717
C9	H33	1.091909
C9	H32	1.091949
C9	H31	1.092059
C10	H35	1.092305
C10	H34	1.093641
C10	H36	1.092093
C11	H37	1.091329
C11	H38	1.092058
C11	H39	1.093715
C12	C13	1.337012
C12	H40	1.085682
C13	C14	1.460334
C13	H41	1.086878
C14	C15	1.495842
C14	C16	1.351229
C15	H43	1.092508
C15	H44	1.091516
C15	H42	1.083515
C16	H45	1.084047
C16	C17	1.461508
C18	H46	1.092305
C18	H47	1.090168
C18	C19	1.457262
C19	C20	1.200964
C20	H48	1.067365

Solvation input


CPCM Dielectric	-0.02247138Eh
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	-853.24410861	Eh
Nuclear Repulsion	1482.77348116	Eh
Electronic Energy	-2336.01758978	Eh
One Electron Energy	-4099.75599260	Eh
Two Electron Energy	1763.73840282	Eh
Potential Energy	-1702.38291419	Eh
Kinetic Energy	849.13880558	Eh
Virial Ratio	2.00483467
Dispersion correction	-0.021223205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.78808	38.42945	-1.35863
y	22.56867	-22.95124	-0.38257
z	-7.89729	7.76741	-0.12987
μ [Debye]			3.60282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24410861	Eh
Final Single Point Energy	-853.26533182
CPCM Dielectric	-0.02247138	Eh
Nuclear Repulsion	1482.77348116	Eh
Dispersion correction	-0.021223205	Eh

Report data

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