Kinoprene_CONF561_gas

Title:	Kinoprene_CONF561_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350348
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_CONF561_gas
O	5.075289	-1.818730	0.061912
O	3.851869	-3.690094	-0.010977
C	-2.318547	0.935516	-0.523822
C	-3.086876	2.227599	-0.235970
C	-3.631583	2.926118	-1.476821
C	-4.223880	4.305220	-1.197769
C	-5.404544	4.344272	-0.224342
C	-1.619513	0.455436	0.759843
C	-3.222222	-0.143887	-1.110775
C	-5.873968	5.782845	-0.033342
C	-6.559990	3.461049	-0.683962
C	-0.746908	-0.740437	0.563260
C	0.587104	-0.684805	0.529575
C	1.488273	-1.815259	0.320842
C	0.877910	-3.171803	0.156840
C	2.807863	-1.542069	0.289710
C	3.909044	-2.494136	0.101557
C	6.258788	-2.587265	-0.075533
C	6.693129	-3.166521	1.188926
C	7.084581	-3.630304	2.223093
H	-1.533503	1.161658	-1.255424
H	-3.902296	2.005490	0.462146
H	-2.424168	2.923498	0.291248
H	-2.819066	3.041202	-2.201369
H	-4.378427	2.298849	-1.969773
H	-4.542178	4.749472	-2.147582
H	-3.432507	4.958244	-0.813697
H	-5.063661	3.976013	0.749967
H	-2.384693	0.229245	1.511289
H	-1.021910	1.277350	1.163358
H	-4.008838	-0.421149	-0.404294
H	-3.706541	0.190783	-2.027622
H	-2.666978	-1.048145	-1.361572
H	-6.239101	6.204048	-0.972902
H	-5.065776	6.424229	0.322047
H	-6.686701	5.844541	0.691857
H	-6.278849	2.408872	-0.744511
H	-7.404211	3.529810	0.003670
H	-6.916290	3.764747	-1.671409
H	-1.246903	-1.694116	0.428986
H	1.064285	0.281310	0.670065
H	0.191140	-3.173095	-0.691702
H	0.290960	-3.426572	1.041241
H	1.615940	-3.948730	0.002256
H	3.116823	-0.511108	0.415221
H	7.016289	-1.892144	-0.439410
H	6.136401	-3.375643	-0.821795
H	7.417283	-4.048228	3.142357

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	C17	1.348285
O1	C18	1.417818
O2	C17	1.202601
C3	H21	1.096666
C3	C8	1.538480
C3	C4	1.530577
C3	C9	1.525206
C4	H23	1.096091
C4	H22	1.096179
C4	C5	1.524581
C5	H25	1.092815
C5	H24	1.094714
C5	C6	1.526633
C6	C7	1.530703
C6	H26	1.095819
C6	H27	1.095547
C7	C11	1.525250
C7	C10	1.525232
C7	H28	1.095944
C8	C12	1.493384
C8	H30	1.093388
C8	H29	1.096054
C9	H33	1.090357
C9	H32	1.089577
C9	H31	1.093048
C10	H35	1.091260
C10	H36	1.090988
C10	H34	1.092477
C11	H39	1.092810
C11	H38	1.090997
C11	H37	1.090772
C12	H40	1.085140
C12	C13	1.335596
C13	H41	1.086654
C13	C14	1.460685
C14	C16	1.347932
C14	C15	1.496546
C15	H43	1.091596
C15	H42	1.091640
C15	H44	1.082682
C16	H45	1.083554
C16	C17	1.467799
C18	H46	1.090600
C18	H47	1.092440
C18	C19	1.457068
C19	C20	1.199096
C20	H48	1.063201

Total SCF energy

	Value	Units
Total Energy	-853.22925596	Eh
Nuclear Repulsion	1404.81359956	Eh
Electronic Energy	-2258.04285552	Eh
One Electron Energy	-3943.60735449	Eh
Two Electron Energy	1685.56449897	Eh
Potential Energy	-1702.40877587	Eh
Kinetic Energy	849.17951992	Eh
Virial Ratio	2.00476900
Dispersion correction	-0.018657883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.69721	51.08540	-0.61181
y	29.93116	-29.17843	0.75273
z	-6.31168	6.25286	-0.05883
μ [Debye]			2.47011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22925596	Eh
Final Single Point Energy	-853.24791384
Nuclear Repulsion	1404.81359956	Eh
Dispersion correction	-0.018657883	Eh

Report data

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