Kinoprene_CONF251_water

Title:	Kinoprene_CONF251_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349998
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_CONF251_water
O	4.255974	-1.280816	-0.156447
O	3.526668	-2.515382	1.557473
C	-3.615184	-0.198517	-0.590444
C	-2.753516	1.056589	-0.723928
C	-3.522570	2.366624	-0.602640
C	-2.637280	3.579845	-0.860839
C	-3.359080	4.927685	-0.829134
C	-2.810051	-1.459542	-0.956392
C	-4.260188	-0.318405	0.786130
C	-3.953487	5.230591	0.541932
C	-2.411733	6.044273	-1.252530
C	-1.663158	-1.728973	-0.042528
C	-0.380441	-1.615889	-0.405234
C	0.769402	-1.872618	0.456141
C	0.501580	-2.316574	1.858106
C	1.990316	-1.662693	-0.084506
C	3.284419	-1.880756	0.554425
C	5.593731	-1.435727	0.308517
C	6.103097	-2.779985	0.069322
C	6.536343	-3.878752	-0.148158
H	-4.419037	-0.130753	-1.332339
H	-1.958838	1.035682	0.030180
H	-2.247595	1.032709	-1.695857
H	-4.354348	2.367410	-1.316462
H	-3.972043	2.439326	0.390877
H	-2.159099	3.461446	-1.839435
H	-1.821657	3.597313	-0.127489
H	-4.179937	4.886422	-1.555277
H	-2.448632	-1.365414	-1.983667
H	-3.488187	-2.318828	-0.933053
H	-4.976521	0.483995	0.964638
H	-4.801505	-1.261163	0.887666
H	-3.518091	-0.275444	1.586470
H	-3.175903	5.233713	1.310433
H	-4.706720	4.499936	0.838773
H	-4.432146	6.211565	0.555604
H	-2.916390	7.011964	-1.272018
H	-1.569908	6.126927	-0.560314
H	-2.001781	5.866458	-2.248577
H	-1.912774	-2.024762	0.971741
H	-0.154493	-1.314781	-1.424516
H	1.396370	-2.408729	2.460958
H	-0.009020	-3.281155	1.859370
H	-0.166345	-1.608281	2.350330
H	2.037924	-1.285279	-1.099395
H	5.679500	-1.176368	1.365740
H	6.181870	-0.712595	-0.255638
H	6.910289	-4.862790	-0.324066

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	1.424704
O1	C17	1.345060
O2	C17	1.211421
C3	C9	1.524913
C3	C4	1.528261
C3	C8	1.540241
C3	H21	1.095983
C4	C5	1.523925
C4	H23	1.095980
C4	H22	1.095732
C5	H24	1.096083
C5	H25	1.092880
C5	C6	1.523913
C6	C7	1.529272
C6	H26	1.095594
C6	H27	1.096972
C7	C10	1.524760
C7	H28	1.096719
C7	C11	1.524303
C8	H30	1.094891
C8	H29	1.093059
C8	C12	1.491008
C9	H33	1.092290
C9	H31	1.090341
C9	H32	1.091845
C10	H34	1.093271
C10	H36	1.091610
C10	H35	1.090565
C11	H39	1.091691
C11	H37	1.091551
C11	H38	1.093007
C12	H40	1.085606
C12	C13	1.337799
C13	H41	1.086579
C13	C14	1.459457
C14	C16	1.351665
C14	C15	1.494768
C15	H42	1.082854
C15	H43	1.091389
C15	H44	1.090911
C16	H45	1.083839
C16	C17	1.459619
C18	H46	1.091945
C18	H47	1.089540
C18	C19	1.457291
C19	C20	1.200953
C20	H48	1.067291

Solvation input


CPCM Dielectric	-0.02673183Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23351769	Eh
Nuclear Repulsion	1436.30075843	Eh
Electronic Energy	-2289.53427613	Eh
One Electron Energy	-4007.11576134	Eh
Two Electron Energy	1717.58148521	Eh
Potential Energy	-1702.39195955	Eh
Kinetic Energy	849.15844185	Eh
Virial Ratio	2.00479896
Dispersion correction	-0.018806051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.57683	39.28828	-1.28855
y	28.83217	-28.14422	0.68795
z	-1.93332	1.28356	-0.64977
μ [Debye]			4.06355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23351769	Eh
Final Single Point Energy	-853.25232375
CPCM Dielectric	-0.02673183	Eh
Nuclear Repulsion	1436.30075843	Eh
Dispersion correction	-0.018806051	Eh

Report data

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