Kinoprene_CONF367_water

Title:	Kinoprene_CONF367_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349964
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_CONF367_water
O	4.977240	-1.729420	0.360583
O	3.925539	-3.682413	0.088997
C	-2.448256	0.709839	-0.268302
C	-3.345919	1.841063	0.235821
C	-3.769200	2.846808	-0.828502
C	-4.541029	4.020363	-0.235680
C	-4.871700	5.141179	-1.221922
C	-1.903024	-0.078323	0.935935
C	-3.170165	-0.199755	-1.254738
C	-5.781274	4.668787	-2.351165
C	-5.502921	6.319849	-0.489417
C	-0.926049	-1.140682	0.560241
C	0.395789	-1.012418	0.721410
C	1.395553	-2.013528	0.362098
C	0.908687	-3.309249	-0.201865
C	2.688902	-1.671406	0.556938
C	3.869835	-2.491616	0.304124
C	6.228985	-2.381669	0.170533
C	6.604897	-3.188195	1.324644
C	6.928780	-3.835528	2.282964
H	-1.589386	1.161260	-0.779473
H	-4.235618	1.409827	0.710011
H	-2.814269	2.379861	1.027676
H	-2.877294	3.224288	-1.341557
H	-4.374431	2.352018	-1.592009
H	-3.954438	4.443205	0.587338
H	-5.472147	3.655773	0.214940
H	-3.929522	5.484504	-1.665986
H	-2.747862	-0.532845	1.464780
H	-1.430667	0.622389	1.629104
H	-2.512078	-0.972485	-1.655139
H	-4.015450	-0.700988	-0.776057
H	-3.557403	0.358339	-2.107638
H	-6.031254	5.490410	-3.025060
H	-6.719762	4.271145	-1.955975
H	-5.319813	3.885958	-2.954372
H	-6.453332	6.034237	-0.031461
H	-4.853712	6.691810	0.305670
H	-5.702668	7.152056	-1.166879
H	-1.332434	-2.046656	0.122409
H	0.777704	-0.095570	1.162023
H	0.303857	-3.837869	0.537223
H	1.706017	-3.969332	-0.520027
H	0.261018	-3.123851	-1.059949
H	2.896293	-0.676433	0.933353
H	6.953820	-1.580738	0.028054
H	6.227179	-2.989282	-0.736618
H	7.218255	-4.411971	3.133307

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	1.424224
O1	C17	1.345539
O2	C17	1.211355
C3	H21	1.096692
C3	C8	1.539046
C3	C4	1.529577
C3	C9	1.523670
C4	H23	1.095440
C4	H22	1.096533
C4	C5	1.524294
C5	H25	1.092733
C5	H24	1.095999
C5	C6	1.524595
C6	H26	1.095556
C6	C7	1.529132
C6	H27	1.096798
C7	C10	1.525014
C7	H28	1.096706
C7	C11	1.524555
C8	C12	1.491386
C8	H30	1.092978
C8	H29	1.095454
C9	H32	1.093104
C9	H31	1.091105
C9	H33	1.090349
C10	H36	1.090700
C10	H34	1.091645
C10	H35	1.093185
C11	H39	1.091523
C11	H38	1.091783
C11	H37	1.092968
C12	H40	1.085189
C12	C13	1.337790
C13	H41	1.086558
C13	C14	1.459745
C14	C16	1.351947
C14	C15	1.494652
C15	H43	1.082900
C15	H44	1.090943
C15	H42	1.091563
C16	H45	1.083822
C16	C17	1.459884
C18	C19	1.457315
C18	H47	1.091842
C18	H46	1.089576
C19	C20	1.200965
C20	H48	1.067317

Solvation input


CPCM Dielectric	-0.02673243Eh
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	-853.23389086	Eh
Nuclear Repulsion	1394.20578195	Eh
Electronic Energy	-2247.43967281	Eh
One Electron Energy	-3922.83526236	Eh
Two Electron Energy	1675.39558955	Eh
Potential Energy	-1702.38664584	Eh
Kinetic Energy	849.15275499	Eh
Virial Ratio	2.00480613
Dispersion correction	-0.018056026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.27708	49.30392	-0.97317
y	31.69598	-30.56089	1.13509
z	-9.37886	9.24113	-0.13773
μ [Debye]			3.81647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23389086	Eh
Final Single Point Energy	-853.25194688
CPCM Dielectric	-0.02673243	Eh
Nuclear Repulsion	1394.20578195	Eh
Dispersion correction	-0.018056026	Eh

Report data

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