Kinoprene_CONF358_gas

Title:	Kinoprene_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350383
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_CONF358_gas
O	4.991898	-1.801025	0.490269
O	3.866518	-3.599449	-0.211295
C	-2.484804	0.731124	-0.182543
C	-3.382738	1.879027	0.283593
C	-3.882481	2.793189	-0.829400
C	-4.648572	3.996014	-0.290045
C	-5.263373	4.902290	-1.358237
C	-1.864392	0.033906	1.041087
C	-3.233602	-0.254694	-1.072455
C	-6.109900	5.990869	-0.706983
C	-4.205485	5.523137	-2.265016
C	-0.903459	-1.052458	0.689264
C	0.423254	-0.934763	0.786582
C	1.398346	-1.955586	0.411898
C	0.875934	-3.257661	-0.109529
C	2.700429	-1.640728	0.560993
C	3.857387	-2.482207	0.233426
C	6.209953	-2.475158	0.218826
C	6.548039	-3.458275	1.239007
C	6.865607	-4.256616	2.075140
H	-1.659684	1.158863	-0.764742
H	-4.237669	1.467844	0.833402
H	-2.827933	2.486898	1.006902
H	-3.025934	3.127719	-1.422516
H	-4.530501	2.239056	-1.515312
H	-3.984483	4.594305	0.345640
H	-5.447595	3.637262	0.368013
H	-5.925300	4.286953	-1.979884
H	-2.673070	-0.378636	1.655238
H	-1.358860	0.784009	1.655290
H	-3.664586	0.236692	-1.944248
H	-2.579532	-1.042085	-1.448085
H	-4.050808	-0.732455	-0.526053
H	-6.892994	5.566595	-0.076386
H	-6.593561	6.621622	-1.454410
H	-5.496207	6.639940	-0.077901
H	-3.641861	4.772710	-2.819459
H	-4.659035	6.192369	-2.997784
H	-3.490863	6.110837	-1.683169
H	-1.330841	-1.976983	0.315227
H	0.832459	-0.003415	1.168591
H	0.220560	-3.719952	0.630992
H	1.663232	-3.959058	-0.354527
H	0.274445	-3.088942	-1.004842
H	2.946859	-0.661531	0.954182
H	6.972014	-1.695549	0.194011
H	6.185624	-2.955210	-0.762618
H	7.130658	-4.973457	2.814172

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	1.418377
O1	C17	1.347996
O2	C17	1.202535
C3	H21	1.096695
C3	C8	1.538926
C3	C4	1.530114
C3	C9	1.524624
C4	H23	1.095669
C4	H22	1.096480
C4	C5	1.524529
C5	C6	1.524660
C5	H25	1.094289
C5	H24	1.094244
C6	C7	1.529820
C6	H26	1.096842
C6	H27	1.095528
C7	C10	1.525039
C7	C11	1.525394
C7	H28	1.096919
C8	C12	1.492434
C8	H30	1.093372
C8	H29	1.096053
C9	H33	1.092994
C9	H32	1.090362
C9	H31	1.089601
C10	H35	1.091066
C10	H36	1.092546
C10	H34	1.091282
C11	H39	1.092988
C11	H37	1.090055
C11	H38	1.091113
C12	H40	1.085037
C12	C13	1.335474
C13	H41	1.086641
C13	C14	1.460573
C14	C16	1.347882
C14	C15	1.496730
C15	H43	1.082506
C15	H44	1.091714
C15	H42	1.091604
C16	H45	1.083583
C16	C17	1.467630
C18	C19	1.456568
C18	H47	1.092829
C18	H46	1.090478
C19	C20	1.198881
C20	H48	1.063147

Total SCF energy

	Value	Units
Total Energy	-853.23009064	Eh
Nuclear Repulsion	1394.10383504	Eh
Electronic Energy	-2247.33392568	Eh
One Electron Energy	-3922.21909982	Eh
Two Electron Energy	1674.88517414	Eh
Potential Energy	-1702.41749316	Eh
Kinetic Energy	849.18740252	Eh
Virial Ratio	2.00476065
Dispersion correction	-0.017987518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.90775	48.21419	-0.69355
y	32.73411	-32.02208	0.71203
z	-8.73775	8.75687	0.01912
μ [Debye]			2.52697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23009064	Eh
Final Single Point Energy	-853.24807815
Nuclear Repulsion	1394.10383504	Eh
Dispersion correction	-0.017987518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License