Kinoprene_CONF146_gas

Title:	Kinoprene_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350462
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_CONF146_gas
O	3.887404	-0.450707	0.558692
O	3.340395	-2.213439	-0.702182
C	-4.225304	-0.542373	0.106267
C	-3.645619	0.438150	-0.918388
C	-3.087300	1.737569	-0.348848
C	-2.508186	2.636189	-1.434844
C	-1.978602	3.985014	-0.944833
C	-3.193779	-0.979100	1.158472
C	-5.475077	0.000382	0.790918
C	-0.830967	3.827043	0.047923
C	-1.542670	4.843539	-2.127687
C	-1.955507	-1.556376	0.561858
C	-0.726575	-1.066825	0.746317
C	0.502160	-1.603019	0.166830
C	0.386969	-2.808547	-0.712438
C	1.650276	-0.966811	0.473721
C	3.003537	-1.317753	0.026247
C	5.257776	-0.680294	0.273150
C	5.824828	-1.737570	1.099905
C	6.310974	-2.586628	1.792676
H	-4.520742	-1.440052	-0.450509
H	-2.850077	-0.063147	-1.479029
H	-4.423837	0.671825	-1.652658
H	-3.866979	2.283619	0.192396
H	-2.310475	1.507336	0.384435
H	-3.278083	2.815388	-2.193481
H	-1.699193	2.103623	-1.949237
H	-2.799460	4.504043	-0.434930
H	-3.663154	-1.731900	1.801850
H	-2.940860	-0.139269	1.811495
H	-6.230103	0.292637	0.059691
H	-5.924188	-0.748916	1.444757
H	-5.254562	0.875365	1.404716
H	-0.009629	3.256631	-0.393261
H	-1.138788	3.312309	0.958424
H	-0.432601	4.797752	0.347120
H	-2.358505	4.993836	-2.836404
H	-1.201400	5.827729	-1.803236
H	-0.718891	4.372619	-2.669141
H	-2.098176	-2.427536	-0.071824
H	-0.610894	-0.192606	1.381303
H	1.341889	-3.137871	-1.101599
H	-0.273798	-2.595772	-1.554916
H	-0.062049	-3.634182	-0.157207
H	1.596545	-0.104970	1.128428
H	5.761360	0.263352	0.485538
H	5.409333	-0.915317	-0.782907
H	6.733473	-3.351085	2.398920

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	1.418508
O1	C17	1.347771
O2	C17	1.202637
C3	C4	1.532116
C3	H21	1.096864
C3	C9	1.524881
C3	C8	1.536851
C4	H23	1.095162
C4	H22	1.094762
C4	C5	1.524659
C5	H25	1.092780
C5	H24	1.094995
C5	C6	1.523902
C6	C7	1.529673
C6	H26	1.095620
C6	H27	1.096675
C7	H28	1.096905
C7	C11	1.525203
C7	C10	1.525643
C8	C12	1.490810
C8	H29	1.095881
C8	H30	1.093491
C9	H32	1.091171
C9	H31	1.090949
C9	H33	1.091316
C10	H36	1.091096
C10	H34	1.092982
C10	H35	1.090283
C11	H38	1.091038
C11	H37	1.091080
C11	H39	1.092497
C12	H40	1.086659
C12	C13	1.335649
C13	C14	1.460513
C13	H41	1.086668
C14	C16	1.348003
C14	C15	1.496556
C15	H42	1.082485
C15	H43	1.091630
C15	H44	1.091591
C16	H45	1.083650
C16	C17	1.467893
C18	H47	1.092457
C18	H46	1.090492
C18	C19	1.457019
C19	C20	1.198820
C20	H48	1.063218

Total SCF energy

	Value	Units
Total Energy	-853.23003944	Eh
Nuclear Repulsion	1483.70762347	Eh
Electronic Energy	-2336.93766291	Eh
One Electron Energy	-4101.49228713	Eh
Two Electron Energy	1764.55462422	Eh
Potential Energy	-1702.41885744	Eh
Kinetic Energy	849.18881800	Eh
Virial Ratio	2.00475892
Dispersion correction	-0.019868307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.63026	34.78122	-0.84904
y	20.18249	-19.80537	0.37712
z	-5.47634	5.70572	0.22939
μ [Debye]			2.43232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23003944	Eh
Final Single Point Energy	-853.24990775
Nuclear Repulsion	1483.70762347	Eh
Dispersion correction	-0.019868307	Eh

Report data

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