Kinoprene_CONF271_gas

Title:	Kinoprene_CONF271_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350409
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_CONF271_gas
O	4.601643	-2.467576	1.852189
O	4.037744	-3.417368	-0.092765
C	-2.478756	0.874016	-0.202227
C	-3.366523	2.120072	-0.161655
C	-4.863649	1.837068	-0.120567
C	-5.730318	3.093653	-0.061329
C	-5.584411	4.073607	-1.227675
C	-1.012712	1.288735	-0.409699
C	-2.625421	0.013295	1.047625
C	-5.881246	3.414423	-2.570174
C	-6.490570	5.281263	-1.011400
C	-0.104199	0.136371	-0.672576
C	0.928588	-0.210872	0.099354
C	1.830172	-1.335790	-0.137296
C	1.586440	-2.180530	-1.347918
C	2.815999	-1.526433	0.761331
C	3.846213	-2.571723	0.740759
C	5.684059	-3.374468	1.979871
C	6.842587	-2.967079	1.195696
C	7.814056	-2.631633	0.578485
H	-2.781566	0.274408	-1.070823
H	-3.088674	2.729874	0.706893
H	-3.138523	2.731245	-1.040840
H	-5.141633	1.227593	-0.986364
H	-5.100483	1.228143	0.755399
H	-5.514314	3.625840	0.871596
H	-6.781136	2.790069	0.005833
H	-4.551293	4.438340	-1.249073
H	-0.665295	1.853076	0.461453
H	-0.963260	1.973851	-1.263704
H	-2.388671	0.590839	1.944831
H	-3.638249	-0.372043	1.161305
H	-1.953348	-0.844764	1.024490
H	-5.815169	4.135793	-3.386012
H	-6.889733	2.993789	-2.584445
H	-5.184713	2.606357	-2.797009
H	-6.371869	6.017356	-1.807909
H	-7.541846	4.984357	-0.992141
H	-6.273631	5.780875	-0.065788
H	-0.331563	-0.446418	-1.561016
H	1.132954	0.384954	0.984606
H	2.294880	-2.993718	-1.442786
H	1.644829	-1.568292	-2.249720
H	0.579649	-2.601026	-1.314022
H	2.878198	-0.844826	1.601452
H	5.387483	-4.388913	1.703121
H	5.939751	-3.374397	3.040098
H	8.668742	-2.336214	0.019417

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	1.347886
O1	C18	1.417879
O2	C17	1.202731
C3	H21	1.098036
C3	C4	1.530501
C3	C9	1.524625
C3	C8	1.537635
C4	C5	1.524193
C4	H23	1.094752
C4	H22	1.097011
C5	H25	1.092793
C5	H24	1.094687
C5	C6	1.527622
C6	H27	1.095852
C6	C7	1.530347
C6	H26	1.095550
C7	C11	1.525232
C7	C10	1.524775
C7	H28	1.095820
C8	H30	1.095972
C8	C12	1.490786
C8	H29	1.094571
C9	H33	1.090175
C9	H31	1.092971
C9	H32	1.089600
C10	H34	1.091024
C10	H35	1.092787
C10	H36	1.090680
C11	H39	1.091264
C11	H38	1.092568
C11	H37	1.091031
C12	H40	1.086583
C12	C13	1.335329
C13	C14	1.460923
C13	H41	1.086483
C14	C15	1.496194
C14	C16	1.347490
C15	H43	1.091555
C15	H44	1.091602
C15	H42	1.082664
C16	H45	1.083633
C16	C17	1.467786
C18	C19	1.457080
C18	H47	1.090624
C18	H46	1.092541
C19	C20	1.198843
C20	H48	1.063164

Total SCF energy

	Value	Units
Total Energy	-853.22994192	Eh
Nuclear Repulsion	1404.33059711	Eh
Electronic Energy	-2257.56053903	Eh
One Electron Energy	-3942.66765123	Eh
Two Electron Energy	1685.10711220	Eh
Potential Energy	-1702.41609564	Eh
Kinetic Energy	849.18615372	Eh
Virial Ratio	2.00476196
Dispersion correction	-0.018663878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.08467	51.36899	-0.71568
y	28.54581	-27.92787	0.61794
z	-8.94369	9.12859	0.18490
μ [Debye]			2.44889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22994192	Eh
Final Single Point Energy	-853.2486058
Nuclear Repulsion	1404.33059711	Eh
Dispersion correction	-0.018663878	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License