Kinoprene_CONF57_octanol

Title:	Kinoprene_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350124
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_CONF57_octanol
O	3.654574	-0.143272	0.786488
O	3.305652	-1.830329	-0.634424
C	-4.393437	-0.353587	0.247001
C	-3.858422	1.062972	-0.003753
C	-3.111859	1.250441	-1.321716
C	-2.517397	2.649730	-1.478153
C	-1.272793	2.926135	-0.627408
C	-3.374789	-1.242813	0.980473
C	-5.681996	-0.307760	1.062163
C	-0.055724	2.175612	-1.157031
C	-0.986261	4.422112	-0.565139
C	-2.098797	-1.484255	0.251225
C	-0.893899	-1.119942	0.704710
C	0.376524	-1.378213	0.033678
C	0.339838	-2.126835	-1.259910
C	1.487227	-0.885416	0.623374
C	2.866795	-1.034860	0.163305
C	5.041627	-0.163376	0.469590
C	5.727872	-1.293528	1.081649
C	6.306893	-2.210666	1.595875
H	-4.622559	-0.819309	-0.719413
H	-4.697838	1.766656	0.001903
H	-3.225418	1.357133	0.840853
H	-2.327160	0.497077	-1.431630
H	-3.813007	1.066115	-2.141740
H	-3.292771	3.385564	-1.235462
H	-2.260570	2.824315	-2.529093
H	-1.463633	2.581816	0.395687
H	-3.845520	-2.215841	1.162894
H	-3.166000	-0.806919	1.962236
H	-6.074279	-1.308528	1.254342
H	-5.518821	0.173123	2.030028
H	-6.459177	0.255991	0.543504
H	-0.232676	1.102137	-1.235857
H	0.811595	2.312170	-0.507926
H	0.219945	2.535151	-2.152241
H	-1.817453	4.971882	-0.118715
H	-0.095525	4.635738	0.029471
H	-0.819017	4.834012	-1.563961
H	-2.186787	-2.006002	-0.697702
H	-0.834203	-0.593348	1.653469
H	-0.060656	-3.131413	-1.108517
H	1.310748	-2.221287	-1.730835
H	-0.329242	-1.625586	-1.962147
H	1.365444	-0.301451	1.528810
H	5.443154	0.769790	0.864313
H	5.203763	-0.159490	-0.610237
H	6.826525	-3.023861	2.051353

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	1.422935
O1	C17	1.343087
O2	C17	1.209024
C3	C4	1.534848
C3	C8	1.538294
C3	H21	1.096973
C3	C9	1.525442
C4	H22	1.095364
C4	H23	1.095712
C4	C5	1.526279
C5	C6	1.528354
C5	H25	1.094543
C5	H24	1.093339
C6	C7	1.532712
C6	H27	1.095863
C6	H26	1.096155
C7	C11	1.524443
C7	H28	1.096220
C7	C10	1.524809
C8	H30	1.094283
C8	H29	1.096197
C8	C12	1.489380
C9	H32	1.092995
C9	H31	1.091950
C9	H33	1.091253
C10	H35	1.091892
C10	H36	1.093483
C10	H34	1.090814
C11	H37	1.091981
C11	H39	1.093287
C11	H38	1.092066
C12	C13	1.337966
C12	H40	1.086473
C13	H41	1.086742
C13	C14	1.459782
C14	C16	1.350649
C14	C15	1.495042
C15	H43	1.083216
C15	H44	1.091813
C15	H42	1.092013
C16	C17	1.461918
C16	H45	1.084279
C18	H46	1.089876
C18	H47	1.091938
C18	C19	1.456980
C19	C20	1.200348
C20	H48	1.067129

Solvation input


CPCM Dielectric	-0.02251232Eh
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	-853.24366449	Eh
Nuclear Repulsion	1527.11902957	Eh
Electronic Energy	-2380.36269405	Eh
One Electron Energy	-4188.70506566	Eh
Two Electron Energy	1808.34237161	Eh
Potential Energy	-1702.39400892	Eh
Kinetic Energy	849.15034443	Eh
Virial Ratio	2.00482049
Dispersion correction	-0.022298851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.81168	32.50588	-1.30581
y	16.15983	-15.60508	0.55475
z	-5.71402	5.97305	0.25903
μ [Debye]			3.66581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24366449	Eh
Final Single Point Energy	-853.26596334
CPCM Dielectric	-0.02251232	Eh
Nuclear Repulsion	1527.11902957	Eh
Dispersion correction	-0.022298851	Eh

Report data

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