Kinoprene_CONF61_water

Title:	Kinoprene_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349912
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_CONF61_water
O	3.544101	-0.020619	0.576892
O	3.237873	-1.789889	-0.754291
C	-4.412775	-0.447666	-0.038253
C	-3.760896	0.746590	-0.739980
C	-3.297676	1.881720	0.169908
C	-2.432947	2.902657	-0.570547
C	-0.979012	2.468560	-0.787387
C	-3.442635	-1.191826	0.896229
C	-5.669905	-0.055330	0.728726
C	-0.317002	3.317224	-1.866453
C	-0.175639	2.546788	0.506684
C	-2.167609	-1.565906	0.223915
C	-0.965606	-1.131263	0.617725
C	0.302452	-1.431098	-0.038666
C	0.268725	-2.318624	-1.240636
C	1.402843	-0.843342	0.481114
C	2.778561	-0.971201	0.011297
C	4.930512	-0.018892	0.249399
C	5.647155	-1.108661	0.899596
C	6.249355	-1.989521	1.450831
H	-4.707261	-1.152343	-0.824170
H	-2.914669	0.384699	-1.332496
H	-4.473653	1.152388	-1.465366
H	-4.171706	2.387201	0.588510
H	-2.745771	1.486763	1.028145
H	-2.429460	3.852900	-0.025701
H	-2.898125	3.116300	-1.539376
H	-0.972764	1.426757	-1.130055
H	-3.943704	-2.100874	1.245970
H	-3.233201	-0.589724	1.784379
H	-6.382302	0.463042	0.084278
H	-6.173535	-0.933972	1.135862
H	-5.441856	0.605068	1.567648
H	0.723263	3.025141	-2.022745
H	-0.323035	4.375204	-1.591863
H	-0.833671	3.222174	-2.823213
H	-0.617723	1.953010	1.308605
H	0.845604	2.188668	0.363167
H	-0.114819	3.579727	0.859753
H	-2.257755	-2.207265	-0.648536
H	-0.909633	-0.484677	1.489048
H	1.237451	-2.455840	-1.704480
H	-0.409999	-1.904896	-1.988099
H	-0.122797	-3.301607	-0.973405
H	1.270634	-0.184142	1.331076
H	5.311590	0.937492	0.605817
H	5.083562	-0.052043	-0.831221
H	6.780266	-2.781862	1.929875

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	1.424567
O1	C17	1.345197
O2	C17	1.211339
C3	C9	1.523995
C3	H21	1.095882
C3	C8	1.538896
C3	C4	1.530887
C4	H23	1.094934
C4	C5	1.526758
C4	H22	1.094596
C5	C6	1.529164
C5	H25	1.094148
C5	H24	1.093008
C6	H26	1.095368
C6	H27	1.095748
C6	C7	1.532771
C7	H28	1.096729
C7	C10	1.524097
C7	C11	1.525171
C8	H30	1.093252
C8	H29	1.095334
C8	C12	1.489172
C9	H31	1.091573
C9	H32	1.091519
C9	H33	1.091752
C10	H36	1.091499
C10	H34	1.091738
C10	H35	1.093050
C11	H38	1.091689
C11	H39	1.093307
C11	H37	1.091370
C12	H40	1.086572
C12	C13	1.337465
C13	H41	1.086467
C13	C14	1.459014
C14	C16	1.351476
C14	C15	1.494514
C15	H42	1.082779
C15	H43	1.091118
C15	H44	1.091310
C16	H45	1.083725
C16	C17	1.459341
C18	H47	1.091908
C18	H46	1.089461
C18	C19	1.457371
C19	C20	1.201008
C20	H48	1.067312

Solvation input


CPCM Dielectric	-0.02682014Eh
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	-853.23242716	Eh
Nuclear Repulsion	1545.62893723	Eh
Electronic Energy	-2398.86136439	Eh
One Electron Energy	-4225.73773525	Eh
Two Electron Energy	1826.87637087	Eh
Potential Energy	-1702.39179001	Eh
Kinetic Energy	849.15936286	Eh
Virial Ratio	2.00479658
Dispersion correction	-0.023201450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.65067	31.23043	-1.42024
y	15.30863	-14.76959	0.53905
z	-3.83635	4.07817	0.24182
μ [Debye]			3.90985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23242716	Eh
Final Single Point Energy	-853.25562861
CPCM Dielectric	-0.02682014	Eh
Nuclear Repulsion	1545.62893723	Eh
Dispersion correction	-0.023201450	Eh

Report data

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