Kinoprene_CONF11_gas

Title:	Kinoprene_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350483
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_CONF11_gas
O	3.283399	-1.424006	1.324203
O	2.996121	-1.789108	-0.863163
C	-4.358217	-0.058502	0.110702
C	-3.446850	1.091999	0.564009
C	-2.426653	1.559214	-0.469818
C	-1.476701	2.611919	0.087954
C	-0.396597	3.086494	-0.886610
C	-3.754686	-1.440943	0.427643
C	-5.734325	0.044377	0.761182
C	0.343699	4.291666	-0.314881
C	0.593236	1.978234	-1.231779
C	-2.433624	-1.682811	-0.215900
C	-1.273297	-1.748235	0.442184
C	0.044577	-1.848382	-0.177413
C	0.102869	-2.061036	-1.657635
C	1.111973	-1.696489	0.631539
C	2.523689	-1.655416	0.234413
C	4.675828	-1.265344	1.108644
C	5.004526	0.060025	0.599836
C	5.291367	1.155461	0.205992
H	-4.493187	0.013350	-0.975667
H	-4.065776	1.950452	0.844826
H	-2.925649	0.797070	1.482446
H	-1.855199	0.706187	-0.837535
H	-2.956171	1.967310	-1.337693
H	-0.988931	2.217726	0.987620
H	-2.063171	3.475880	0.420445
H	-0.892626	3.403633	-1.812291
H	-4.461727	-2.209532	0.097268
H	-3.665562	-1.544703	1.513604
H	-6.388453	-0.774153	0.456469
H	-5.655515	0.015317	1.850235
H	-6.227558	0.979305	0.493128
H	0.842546	4.034740	0.622529
H	-0.335886	5.120504	-0.109971
H	1.108390	4.654012	-1.003649
H	1.102007	1.612713	-0.336771
H	0.113025	1.121806	-1.705144
H	1.360552	2.334317	-1.920576
H	-2.441934	-1.757881	-1.299656
H	-1.287755	-1.656434	1.524606
H	-0.486635	-2.936841	-1.933329
H	1.113222	-2.192311	-2.023577
H	-0.335681	-1.206626	-2.178128
H	0.932150	-1.546761	1.689525
H	5.063458	-2.029775	0.431302
H	5.140140	-1.411239	2.084487
H	5.535071	2.124771	-0.156250

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	1.417920
O1	C17	1.348463
O2	C17	1.202389
C3	C9	1.525576
C3	C8	1.541377
C3	H21	1.097077
C3	C4	1.536141
C4	H23	1.096431
C4	H22	1.094929
C4	C5	1.525742
C5	H24	1.090610
C5	H25	1.095508
C5	C6	1.523715
C6	C7	1.530236
C6	H27	1.095868
C6	H26	1.096680
C7	C10	1.525566
C7	C11	1.525500
C7	H28	1.097045
C8	H30	1.094541
C8	H29	1.095346
C8	C12	1.489246
C9	H33	1.090515
C9	H32	1.092287
C9	H31	1.091203
C10	H35	1.091236
C10	H34	1.092519
C10	H36	1.091077
C11	H37	1.092471
C11	H38	1.090021
C11	H39	1.090876
C12	H40	1.086385
C12	C13	1.335557
C13	H41	1.086404
C13	C14	1.459699
C14	C15	1.496555
C14	C16	1.347891
C15	H44	1.092362
C15	H43	1.082571
C15	H42	1.091126
C16	H45	1.083554
C16	C17	1.467085
C18	H46	1.092430
C18	H47	1.090477
C18	C19	1.457234
C19	C20	1.198904
C20	H48	1.063096

Total SCF energy

	Value	Units
Total Energy	-853.22725992	Eh
Nuclear Repulsion	1545.89752846	Eh
Electronic Energy	-2399.12478838	Eh
One Electron Energy	-4226.01737155	Eh
Two Electron Energy	1826.89258317	Eh
Potential Energy	-1702.42021853	Eh
Kinetic Energy	849.19295860	Eh
Virial Ratio	2.00475075
Dispersion correction	-0.022311241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.66434	26.85163	-0.81271
y	16.61542	-16.51735	0.09806
z	-3.58421	3.88047	0.29626
μ [Debye]			2.21279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22725992	Eh
Final Single Point Energy	-853.24957116
Nuclear Repulsion	1545.89752846	Eh
Dispersion correction	-0.022311241	Eh

Report data

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