Kinoprene_CONF15_water

Title:	Kinoprene_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350036
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_CONF15_water
O	3.614200	-0.506949	1.277291
O	3.282737	-1.374414	-0.754066
C	-4.400996	-0.424228	0.247647
C	-3.885200	1.014962	0.367635
C	-2.877922	1.448663	-0.693110
C	-2.360834	2.862678	-0.459291
C	-1.316173	3.338082	-1.470814
C	-3.431321	-1.462186	0.841875
C	-5.751777	-0.562304	0.941847
C	-1.020145	4.819754	-1.268414
C	-0.026915	2.525971	-1.386634
C	-2.118764	-1.542370	0.147113
C	-0.932259	-1.340766	0.731047
C	0.349738	-1.359844	0.035839
C	0.336586	-1.654755	-1.429736
C	1.446482	-1.072222	0.773181
C	2.829512	-1.021827	0.313054
C	5.002938	-0.383614	0.988186
C	5.679803	-1.673742	0.949079
C	6.256075	-2.727535	0.942307
H	-4.538958	-0.657295	-0.815208
H	-4.740832	1.697016	0.318821
H	-3.453059	1.154390	1.365903
H	-2.038467	0.753568	-0.718482
H	-3.347451	1.391151	-1.681175
H	-1.928911	2.929003	0.546943
H	-3.208563	3.556858	-0.469312
H	-1.734358	3.210919	-2.476571
H	-3.912820	-2.444399	0.772922
H	-3.286193	-1.254795	1.906331
H	-6.494140	0.102999	0.498592
H	-6.136460	-1.581373	0.873559
H	-5.674536	-0.309259	2.001989
H	-1.922353	5.425935	-1.370045
H	-0.293608	5.186762	-1.995843
H	-0.609720	5.005087	-0.272476
H	-0.180366	1.470509	-1.617662
H	0.721322	2.901747	-2.087164
H	0.404509	2.583602	-0.383719
H	-2.165974	-1.769261	-0.914105
H	-0.901259	-1.111580	1.792283
H	-0.031942	-2.666691	-1.608085
H	1.308228	-1.562843	-1.897826
H	-0.350356	-0.977457	-1.939736
H	1.303088	-0.838525	1.821699
H	5.413094	0.221722	1.795850
H	5.165953	0.159589	0.054858
H	6.769681	-3.662573	0.912657

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	1.423863
O1	C17	1.345581
O2	C17	1.211807
C3	C4	1.533529
C3	H21	1.096820
C3	C8	1.539719
C3	C9	1.524988
C4	C5	1.525741
C4	H22	1.095302
C4	H23	1.096688
C5	C6	1.523644
C5	H25	1.095462
C5	H24	1.090177
C6	H27	1.095733
C6	H26	1.097025
C6	C7	1.529871
C7	H28	1.096630
C7	C10	1.524451
C7	C11	1.526040
C8	H29	1.096056
C8	H30	1.094139
C8	C12	1.487256
C9	H33	1.092657
C9	H32	1.091396
C9	H31	1.090966
C10	H34	1.091679
C10	H36	1.093019
C10	H35	1.091652
C11	H38	1.091700
C11	H39	1.093292
C11	H37	1.091293
C12	C13	1.337691
C12	H40	1.086228
C13	H41	1.086144
C13	C14	1.458490
C14	C15	1.495010
C14	C16	1.352497
C15	H44	1.091202
C15	H42	1.091621
C15	H43	1.082425
C16	C17	1.458434
C16	H45	1.083774
C18	H46	1.089486
C18	H47	1.092128
C18	C19	1.457431
C19	C20	1.201089
C20	H48	1.067224

Solvation input


CPCM Dielectric	-0.02724200Eh
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	-853.23218413	Eh
Nuclear Repulsion	1511.32580436	Eh
Electronic Energy	-2364.55798849	Eh
One Electron Energy	-4157.21130941	Eh
Two Electron Energy	1792.65332092	Eh
Potential Energy	-1702.39464738	Eh
Kinetic Energy	849.16246325	Eh
Virial Ratio	2.00479263
Dispersion correction	-0.021166360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.49478	32.01641	-1.47837
y	17.87064	-17.49965	0.37099
z	-6.14508	6.54868	0.40361
μ [Debye]			4.00776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23218413	Eh
Final Single Point Energy	-853.25335049
CPCM Dielectric	-0.027242	Eh
Nuclear Repulsion	1511.32580436	Eh
Dispersion correction	-0.021166360	Eh

Report data

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