Kinoprene_CONF41_gas

Title:	Kinoprene_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350370
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_CONF41_gas
O	3.173043	-1.277356	1.228778
O	2.862350	-1.487804	-0.976148
C	-4.389566	0.033666	0.185038
C	-3.370406	1.073670	0.671042
C	-2.345057	1.510839	-0.378965
C	-1.038253	1.996340	0.236844
C	0.096112	2.230882	-0.759839
C	-3.861866	-1.404825	0.375438
C	-5.720100	0.176022	0.916203
C	-0.236765	3.322009	-1.771713
C	1.392631	2.552501	-0.024852
C	-2.547500	-1.642999	-0.283532
C	-1.382719	-1.706699	0.367179
C	-0.066801	-1.738432	-0.262407
C	-0.010946	-1.895330	-1.749725
C	0.999796	-1.564168	0.543648
C	2.403653	-1.449075	0.135079
C	4.560638	-1.082179	1.008776
C	4.868680	0.284718	0.609213
C	5.136515	1.413259	0.305869
H	-4.570712	0.195318	-0.884525
H	-3.898697	1.959777	1.034912
H	-2.850983	0.669140	1.547421
H	-2.118888	0.682841	-1.055228
H	-2.790210	2.288365	-1.006353
H	-0.703305	1.245444	0.960650
H	-1.213179	2.913279	0.812767
H	0.251437	1.293080	-1.307925
H	-4.605783	-2.105375	-0.016980
H	-3.779276	-1.601692	1.448969
H	-5.588105	0.060947	1.994439
H	-6.161647	1.158095	0.743250
H	-6.443527	-0.573713	0.591725
H	-1.113207	3.075870	-2.372085
H	0.592423	3.484102	-2.462071
H	-0.436865	4.272054	-1.269782
H	1.665777	1.758671	0.672181
H	2.225353	2.671347	-0.719404
H	1.300385	3.479350	0.546738
H	-2.559719	-1.688505	-1.368649
H	-1.393033	-1.646756	1.451982
H	-0.614465	-2.748894	-2.061165
H	0.997588	-2.026687	-2.120807
H	-0.432723	-1.011441	-2.234524
H	0.823992	-1.461267	1.607958
H	4.947490	-1.781916	0.264151
H	5.040786	-1.304028	1.962536
H	5.366619	2.412649	0.024485

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	1.418420
O1	C17	1.348194
O2	C17	1.202800
C3	H21	1.096773
C3	C8	1.544013
C3	C9	1.524857
C3	C4	1.535088
C4	H23	1.096123
C4	H22	1.093928
C4	C5	1.531330
C5	H24	1.092733
C5	H25	1.093766
C5	C6	1.524030
C6	H27	1.096843
C6	H26	1.095413
C6	C7	1.528127
C7	C11	1.524666
C7	H28	1.097268
C7	C10	1.524878
C8	H30	1.094553
C8	C12	1.489472
C8	H29	1.094612
C9	H31	1.092363
C9	H33	1.091208
C9	H32	1.090570
C10	H36	1.092959
C10	H35	1.091064
C10	H34	1.090496
C11	H39	1.092828
C11	H37	1.091160
C11	H38	1.090850
C12	C13	1.335738
C12	H40	1.086139
C13	H41	1.086507
C13	C14	1.459118
C14	C15	1.496613
C14	C16	1.348229
C15	H44	1.092788
C15	H43	1.082634
C15	H42	1.090780
C16	H45	1.083629
C16	C17	1.466625
C18	H46	1.092590
C18	H47	1.090604
C18	C19	1.457034
C19	C20	1.198899
C20	H48	1.063440

Total SCF energy

	Value	Units
Total Energy	-853.22523386	Eh
Nuclear Repulsion	1579.64312101	Eh
Electronic Energy	-2432.86835487	Eh
One Electron Energy	-4293.52375431	Eh
Two Electron Energy	1860.65539944	Eh
Potential Energy	-1702.41955392	Eh
Kinetic Energy	849.19432006	Eh
Virial Ratio	2.00474675
Dispersion correction	-0.024445228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.43516	25.64666	-0.78849
y	14.95520	-14.95516	0.00004
z	-3.22990	3.54698	0.31708
μ [Debye]			2.16017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22523386	Eh
Final Single Point Energy	-853.24967909
Nuclear Repulsion	1579.64312101	Eh
Dispersion correction	-0.024445228	Eh

Report data

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