Kinoprene_CONF22_octanol

Title:	Kinoprene_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350228
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_CONF22_octanol
O	3.766280	-0.675628	1.206990
O	3.393931	-1.563309	-0.806486
C	-4.356000	-0.443872	0.240920
C	-3.967680	1.035966	0.333545
C	-2.892993	1.510562	-0.639079
C	-2.659204	3.014795	-0.559236
C	-1.551821	3.539708	-1.476633
C	-3.307528	-1.397219	0.839157
C	-5.689539	-0.675692	0.945490
C	-1.539419	5.064593	-1.476003
C	-0.178841	3.001446	-1.086498
C	-2.012673	-1.467755	0.106367
C	-0.811679	-1.315535	0.675219
C	0.466553	-1.384216	-0.024731
C	0.440495	-1.685438	-1.489113
C	1.575166	-1.144936	0.710651
C	2.961091	-1.167730	0.250641
C	5.162794	-0.654850	0.933836
C	5.751864	-1.986987	0.985403
C	6.250302	-3.077268	1.053682
H	-4.483523	-0.701172	-0.818106
H	-4.869522	1.634257	0.161634
H	-3.655884	1.257913	1.361188
H	-1.958801	0.984140	-0.444287
H	-3.185722	1.245283	-1.661310
H	-2.422086	3.293391	0.474995
H	-3.595211	3.530534	-0.802060
H	-1.770725	3.204324	-2.498008
H	-3.740156	-2.405316	0.834154
H	-3.135003	-1.141064	1.889264
H	-6.006375	-1.718116	0.875995
H	-5.623923	-0.422052	2.006559
H	-6.480145	-0.061854	0.510606
H	-0.774220	5.460163	-2.147194
H	-1.332076	5.456230	-0.476519
H	-2.499684	5.474465	-1.796026
H	0.602305	3.406275	-1.733254
H	0.072098	3.276609	-0.058374
H	-0.119544	1.914476	-1.158576
H	-2.086050	-1.671337	-0.958435
H	-0.762512	-1.104659	1.739901
H	0.040054	-2.686669	-1.661963
H	1.415361	-1.629354	-1.957390
H	-0.223291	-0.989648	-2.005068
H	1.444245	-0.900829	1.758730
H	5.600662	-0.028210	1.711156
H	5.373995	-0.181604	-0.028101
H	6.687625	-4.048959	1.109087

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	1.423129
O1	C17	1.343539
O2	C17	1.208863
C3	C4	1.532740
C3	H21	1.097270
C3	C8	1.538197
C3	C9	1.525938
C4	C5	1.525186
C4	H22	1.095821
C4	H23	1.096598
C5	C6	1.524385
C5	H25	1.095910
C5	H24	1.089853
C6	H27	1.095929
C6	H26	1.097030
C6	C7	1.530832
C7	H28	1.097091
C7	C10	1.524936
C7	C11	1.525453
C8	H29	1.097019
C8	H30	1.094580
C8	C12	1.489499
C9	H32	1.092935
C9	H31	1.091725
C9	H33	1.091320
C10	H35	1.093316
C10	H36	1.092025
C10	H34	1.092018
C11	H38	1.093492
C11	H37	1.091956
C11	H39	1.090970
C12	H40	1.086569
C12	C13	1.337591
C13	H41	1.086478
C13	C14	1.458946
C14	C15	1.495269
C14	C16	1.351689
C15	H42	1.092105
C15	H43	1.082955
C15	H44	1.091304
C16	C17	1.460451
C16	H45	1.084066
C18	H46	1.090244
C18	H47	1.092653
C18	C19	1.457481
C19	C20	1.200756
C20	H48	1.067007

Solvation input


CPCM Dielectric	-0.02223555Eh
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	-853.24540668	Eh
Nuclear Repulsion	1492.10394488	Eh
Electronic Energy	-2345.34935156	Eh
One Electron Energy	-4118.69510914	Eh
Two Electron Energy	1773.34575758	Eh
Potential Energy	-1702.39774391	Eh
Kinetic Energy	849.15233723	Eh
Virial Ratio	2.00482018
Dispersion correction	-0.020289704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.10156	33.77635	-1.32522
y	19.72222	-19.35632	0.36590
z	-5.83462	6.23232	0.39771
μ [Debye]			3.63775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24540668	Eh
Final Single Point Energy	-853.26569638
CPCM Dielectric	-0.02223555	Eh
Nuclear Repulsion	1492.10394488	Eh
Dispersion correction	-0.020289704	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License