Kinoprene_CONF1_water

Title:	Kinoprene_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350078
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_CONF1_water
O	3.133256	-1.194629	1.267667
O	2.810079	-1.366719	-0.937044
C	-4.328260	0.049879	0.143369
C	-3.281508	1.051595	0.651718
C	-2.263355	1.507614	-0.394914
C	-1.004771	2.087989	0.239180
C	-0.008096	2.719585	-0.734379
C	-3.863058	-1.408994	0.341301
C	-5.664836	0.239694	0.851062
C	1.176517	3.300818	0.030067
C	0.482815	1.735575	-1.790371
C	-2.547798	-1.692717	-0.293418
C	-1.400592	-1.789096	0.388316
C	-0.078311	-1.843413	-0.221362
C	0.006923	-2.098534	-1.692201
C	0.971142	-1.585391	0.592294
C	2.356321	-1.393247	0.186930
C	4.490969	-0.834152	1.029080
C	4.597718	0.526850	0.517107
C	4.672822	1.655878	0.113590
H	-4.483286	0.217790	-0.928711
H	-3.787214	1.937737	1.046949
H	-2.757607	0.610619	1.507825
H	-1.992651	0.672501	-1.043921
H	-2.730221	2.253020	-1.047932
H	-0.497235	1.294559	0.802292
H	-1.294155	2.842275	0.979403
H	-0.518454	3.542042	-1.249960
H	-4.623625	-2.075196	-0.076788
H	-3.808921	-1.610462	1.415249
H	-5.556324	0.116236	1.931150
H	-6.066347	1.238253	0.672288
H	-6.408381	-0.482590	0.509366
H	1.719112	2.515225	0.562679
H	0.855903	4.038337	0.768484
H	1.884893	3.791477	-0.640346
H	1.198483	2.210683	-2.464212
H	0.988317	0.884158	-1.327870
H	-0.329526	1.346352	-2.405382
H	-2.540822	-1.742958	-1.378165
H	-1.428564	-1.707797	1.471257
H	-0.703892	-2.870758	-1.984979
H	0.994463	-2.408375	-2.012781
H	-0.256859	-1.195264	-2.248559
H	0.773241	-1.437153	1.647443
H	4.979701	-1.538083	0.352590
H	4.987445	-0.907832	1.995945
H	4.744101	2.659602	-0.243072

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	1.424869
O1	C17	1.345760
O2	C17	1.212402
C3	C9	1.524236
C3	C8	1.543988
C3	H21	1.096167
C3	C4	1.535429
C4	H23	1.096290
C4	H22	1.094163
C4	C5	1.529715
C5	H24	1.091744
C5	H25	1.095457
C5	C6	1.524121
C6	H27	1.095728
C6	H26	1.097369
C6	C7	1.529736
C7	C11	1.524595
C7	C10	1.524965
C7	H28	1.096688
C8	H30	1.094022
C8	C12	1.487708
C8	H29	1.094114
C9	H32	1.091005
C9	H31	1.092523
C9	H33	1.091471
C10	H34	1.093271
C10	H35	1.091782
C10	H36	1.091786
C11	H39	1.090702
C11	H38	1.092863
C11	H37	1.091774
C12	H40	1.085932
C12	C13	1.337958
C13	H41	1.086349
C13	C14	1.457081
C14	C15	1.495232
C14	C16	1.352761
C15	H43	1.083517
C15	H44	1.093166
C15	H42	1.089636
C16	C17	1.456008
C16	H45	1.083734
C18	C19	1.458025
C18	H47	1.089378
C18	H46	1.091795
C19	C20	1.201320
C20	H48	1.067591

Solvation input


CPCM Dielectric	-0.02660366Eh
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	-853.23092879	Eh
Nuclear Repulsion	1591.98581289	Eh
Electronic Energy	-2445.21674168	Eh
One Electron Energy	-4318.86518166	Eh
Two Electron Energy	1873.64843998	Eh
Potential Energy	-1702.39175294	Eh
Kinetic Energy	849.16082414	Eh
Virial Ratio	2.00479309
Dispersion correction	-0.025131381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.91564	23.52263	-1.39301
y	13.26825	-13.20031	0.06794
z	-3.30475	3.80135	0.49660
μ [Debye]			3.76298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23092879	Eh
Final Single Point Energy	-853.25606017
CPCM Dielectric	-0.02660366	Eh
Nuclear Repulsion	1591.98581289	Eh
Dispersion correction	-0.025131381	Eh

Report data

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