Kinoprene_CONF97_gas

Title:	Kinoprene_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350296
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_CONF97_gas
O	3.869984	-0.933513	1.582547
O	3.613001	-0.929439	-0.638747
C	-4.226017	-0.238662	0.261359
C	-3.942054	1.098496	0.954792
C	-2.801866	1.948805	0.397430
C	-3.051378	2.454321	-1.019496
C	-2.024821	3.472646	-1.518570
C	-3.175449	-1.317111	0.572003
C	-5.603561	-0.748790	0.677354
C	-0.634255	2.864007	-1.663883
C	-2.476849	4.084276	-2.840218
C	-1.838402	-1.133944	-0.063933
C	-0.674265	-1.180365	0.589745
C	0.649815	-1.061622	-0.014899
C	0.726787	-0.950458	-1.505104
C	1.705893	-1.064510	0.823173
C	3.124948	-0.973283	0.459462
C	5.276720	-0.868797	1.414094
C	5.860983	-2.167262	1.104393
C	6.369263	-3.229380	0.877706
H	-4.245048	-0.083792	-0.823863
H	-4.856526	1.700968	0.922524
H	-3.758795	0.900598	2.016896
H	-2.676190	2.814198	1.056470
H	-1.861387	1.398768	0.447503
H	-4.047052	2.911390	-1.056773
H	-3.083870	1.615460	-1.725079
H	-1.966471	4.278400	-0.776474
H	-3.571028	-2.277433	0.218623
H	-3.066206	-1.418015	1.656736
H	-5.850450	-1.690525	0.184829
H	-5.650462	-0.918906	1.755512
H	-6.384022	-0.030154	0.425351
H	-0.640957	2.062731	-2.407910
H	-0.261398	2.444681	-0.729097
H	0.090786	3.607768	-1.997295
H	-1.767486	4.831999	-3.198145
H	-2.565364	3.319671	-3.615616
H	-3.449057	4.570412	-2.744570
H	-1.844904	-0.987167	-1.140596
H	-0.694840	-1.315616	1.667602
H	0.257726	-1.819963	-1.969099
H	1.743705	-0.875396	-1.868633
H	0.174662	-0.071752	-1.843444
H	1.512959	-1.144903	1.886400
H	5.667031	-0.507941	2.366435
H	5.550795	-0.147161	0.640742
H	6.811653	-4.173000	0.665218

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	1.418263
O1	C17	1.348325
O2	C17	1.202573
C3	C8	1.537285
C3	H21	1.096382
C3	C4	1.532800
C3	C9	1.526732
C4	H23	1.095816
C4	C5	1.527647
C4	H22	1.095570
C5	H25	1.090664
C5	H24	1.095004
C5	C6	1.524953
C6	H26	1.096206
C6	H27	1.096627
C6	C7	1.529667
C7	C11	1.524852
C7	H28	1.096973
C7	C10	1.524871
C8	C12	1.491864
C8	H30	1.094880
C8	H29	1.097077
C9	H32	1.092503
C9	H31	1.091054
C9	H33	1.090441
C10	H35	1.090267
C10	H36	1.090884
C10	H34	1.093464
C11	H38	1.092565
C11	H39	1.091176
C11	H37	1.091053
C12	C13	1.335913
C12	H40	1.086641
C13	C14	1.460439
C13	H41	1.086504
C14	C15	1.496327
C14	C16	1.348211
C15	H42	1.091489
C15	H44	1.091531
C15	H43	1.082548
C16	H45	1.083577
C16	C17	1.467762
C18	H47	1.092680
C18	H46	1.090648
C18	C19	1.457151
C19	C20	1.199096
C20	H48	1.063616

Total SCF energy

	Value	Units
Total Energy	-853.22731455	Eh
Nuclear Repulsion	1497.40608022	Eh
Electronic Energy	-2350.63339477	Eh
One Electron Energy	-4128.89423882	Eh
Two Electron Energy	1778.26084405	Eh
Potential Energy	-1702.40982881	Eh
Kinetic Energy	849.18251426	Eh
Virial Ratio	2.00476317
Dispersion correction	-0.021131391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.63886	36.76474	-0.87411
y	17.67799	-17.51044	0.16755
z	-9.26821	9.63144	0.36323
μ [Debye]			2.44342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22731455	Eh
Final Single Point Energy	-853.24844594
Nuclear Repulsion	1497.40608022	Eh
Dispersion correction	-0.021131391	Eh

Report data

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