Kinoprene_CONF821_gas

Title:	Kinoprene_CONF821_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350303
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_CONF821_gas
O	4.429148	-2.206034	-0.621150
O	4.023182	-1.438165	1.438491
C	-3.077497	-0.089399	-1.022699
C	-3.233347	1.028087	0.009344
C	-3.542671	2.399985	-0.582568
C	-3.455684	3.503621	0.466834
C	-3.714490	4.928822	-0.033897
C	-2.637514	-1.413233	-0.370206
C	-4.353903	-0.314067	-1.825649
C	-2.681613	5.377184	-1.063659
C	-5.131732	5.110513	-0.568858
C	-1.356946	-1.302234	0.391046
C	-0.165716	-1.653941	-0.099946
C	1.115427	-1.498435	0.584056
C	1.099777	-0.923779	1.966118
C	2.218871	-1.872282	-0.093985
C	3.609790	-1.799422	0.368649
C	5.818137	-2.221379	-0.335788
C	6.211667	-3.380388	0.454332
C	6.558349	-4.341930	1.080686
H	-2.280071	0.205394	-1.715563
H	-4.013544	0.751632	0.729081
H	-2.306733	1.112398	0.585884
H	-2.835520	2.599326	-1.394251
H	-4.536840	2.396893	-1.036579
H	-2.461620	3.472253	0.926212
H	-4.163257	3.281796	1.273337
H	-3.609189	5.583193	0.838752
H	-2.534311	-2.170183	-1.152336
H	-3.433955	-1.760650	0.296632
H	-4.233863	-1.129551	-2.540695
H	-5.188513	-0.571620	-1.169214
H	-4.641227	0.571290	-2.392178
H	-2.809361	6.431521	-1.312871
H	-2.766868	4.814523	-1.995024
H	-1.663507	5.248228	-0.692198
H	-5.879316	4.799859	0.163117
H	-5.326488	6.155653	-0.813734
H	-5.298954	4.531160	-1.478630
H	-1.417610	-0.877006	1.387194
H	-0.124122	-2.081554	-1.098177
H	0.659032	0.074883	1.950395
H	2.087484	-0.855133	2.403808
H	0.475468	-1.536443	2.618922
H	2.092384	-2.268356	-1.094602
H	6.128707	-1.304878	0.171472
H	6.313040	-2.253922	-1.306996
H	6.857155	-5.190357	1.647209

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	1.418082
O1	C17	1.347733
O2	C17	1.202481
C3	C4	1.529110
C3	C8	1.540087
C3	C9	1.524604
C3	H21	1.096746
C4	C5	1.525826
C4	H22	1.096885
C4	H23	1.094587
C5	H24	1.094819
C5	H25	1.092935
C5	C6	1.525393
C6	H26	1.095525
C6	C7	1.532615
C6	H27	1.095588
C7	C11	1.525703
C7	H28	1.095813
C7	C10	1.525868
C8	H30	1.095303
C8	H29	1.093321
C8	C12	1.493881
C9	H31	1.091199
C9	H33	1.089664
C9	H32	1.092618
C10	H34	1.090895
C10	H35	1.091465
C10	H36	1.091399
C11	H37	1.091410
C11	H38	1.090968
C11	H39	1.091466
C12	H40	1.084809
C12	C13	1.335590
C13	H41	1.086760
C13	C14	1.460605
C14	C15	1.496853
C14	C16	1.347995
C15	H44	1.091454
C15	H43	1.082520
C15	H42	1.091709
C16	C17	1.467649
C16	H45	1.083563
C18	H47	1.090520
C18	C19	1.456866
C18	H46	1.092584
C19	C20	1.198779
C20	H48	1.063044

Total SCF energy

	Value	Units
Total Energy	-853.22830674	Eh
Nuclear Repulsion	1427.87408383	Eh
Electronic Energy	-2281.10239057	Eh
One Electron Energy	-3989.79285393	Eh
Two Electron Energy	1708.69046336	Eh
Potential Energy	-1702.41576500	Eh
Kinetic Energy	849.18745827	Eh
Virial Ratio	2.00475849
Dispersion correction	-0.018613560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.57506	43.76983	-0.80523
y	29.02972	-28.84708	0.18264
z	-5.68230	5.22807	-0.45422
μ [Debye]			2.39532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22830674	Eh
Final Single Point Energy	-853.2469203
Nuclear Repulsion	1427.87408383	Eh
Dispersion correction	-0.018613560	Eh

Report data

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