Kinoprene_CONF27_gas

Title:	Kinoprene_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350410
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_CONF27_gas
O	3.468755	-1.656587	1.301584
O	3.102014	-1.808289	-0.898222
C	-4.410738	-0.169748	0.106718
C	-3.703596	1.153293	0.427026
C	-2.598775	1.566837	-0.539809
C	-1.953289	2.893159	-0.156174
C	-0.759004	3.294003	-1.025443
C	-3.621598	-1.405391	0.576453
C	-5.799659	-0.195319	0.739409
C	-0.360555	4.740028	-0.749046
C	0.437501	2.369688	-0.816905
C	-2.306482	-1.596275	-0.096402
C	-1.126491	-1.644313	0.527472
C	0.171352	-1.756861	-0.131704
C	0.182271	-1.900833	-1.621590
C	1.265452	-1.693291	0.653151
C	2.667020	-1.729521	0.220317
C	4.865377	-1.625466	1.056382
C	5.324096	-0.314769	0.615174
C	5.729575	0.762086	0.278491
H	-4.534952	-0.240150	-0.981372
H	-4.452601	1.952246	0.448677
H	-3.299713	1.103896	1.445299
H	-1.836685	0.789646	-0.583152
H	-3.013866	1.645582	-1.550710
H	-1.627958	2.851292	0.890432
H	-2.712046	3.682275	-0.200961
H	-1.067464	3.224573	-2.075963
H	-4.238193	-2.291170	0.383664
H	-3.486014	-1.354971	1.661490
H	-6.325925	-1.126659	0.524345
H	-5.736954	-0.095632	1.825402
H	-6.415780	0.625421	0.370728
H	0.476232	5.051209	-1.376273
H	-0.055421	4.868605	0.292159
H	-1.187525	5.426812	-0.936756
H	0.780786	2.406502	0.219616
H	0.211060	1.327859	-1.045421
H	1.276781	2.661119	-1.449779
H	-2.343791	-1.681462	-1.178918
H	-1.107822	-1.547462	1.609282
H	-0.272292	-1.023025	-2.086560
H	-0.416398	-2.763105	-1.919971
H	1.179848	-2.016634	-2.025573
H	1.121464	-1.587196	1.721821
H	5.156805	-2.384181	0.326219
H	5.332654	-1.876554	2.009056
H	6.075805	1.716981	-0.035531

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	1.348049
O1	C18	1.418325
O2	C17	1.202728
C3	H21	1.097418
C3	C8	1.539548
C3	C9	1.526451
C3	C4	1.533977
C4	H23	1.096559
C4	H22	1.095355
C4	C5	1.525260
C5	H24	1.089351
C5	H25	1.095638
C5	C6	1.524125
C6	C7	1.530562
C6	H27	1.095638
C6	H26	1.096803
C7	C10	1.525171
C7	C11	1.526260
C7	H28	1.097069
C8	H30	1.094637
C8	H29	1.096340
C8	C12	1.489530
C9	H33	1.090479
C9	H32	1.092360
C9	H31	1.091147
C10	H35	1.092587
C10	H34	1.091082
C10	H36	1.091232
C11	H39	1.090804
C11	H38	1.090368
C11	H37	1.092509
C12	C13	1.335629
C12	H40	1.086503
C13	H41	1.086297
C13	C14	1.459992
C14	C15	1.496866
C14	C16	1.347996
C15	H44	1.082484
C15	H43	1.091306
C15	H42	1.092415
C16	H45	1.083533
C16	C17	1.467328
C18	H47	1.090404
C18	H46	1.092573
C18	C19	1.457057
C19	C20	1.198910
C20	H48	1.063160

Total SCF energy

	Value	Units
Total Energy	-853.22791717	Eh
Nuclear Repulsion	1519.73545616	Eh
Electronic Energy	-2372.96337333	Eh
One Electron Energy	-4173.67073609	Eh
Two Electron Energy	1800.70736276	Eh
Potential Energy	-1702.41793621	Eh
Kinetic Energy	849.19001904	Eh
Virial Ratio	2.00475500
Dispersion correction	-0.021174350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.44170	29.61429	-0.82740
y	18.37788	-18.35232	0.02556
z	-3.81281	4.12614	0.31333
μ [Debye]			2.24978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22791717	Eh
Final Single Point Energy	-853.24909152
Nuclear Repulsion	1519.73545616	Eh
Dispersion correction	-0.021174350	Eh

Report data

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