Kinoprene_CONF123_gas

Title:	Kinoprene_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350476
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_CONF123_gas
O	3.744828	-0.281349	0.565103
O	3.260943	-2.020014	-0.753787
C	-4.304116	-0.545617	0.104941
C	-3.671654	0.411432	-0.910828
C	-3.048818	1.676231	-0.330949
C	-2.327991	2.497933	-1.393824
C	-1.656263	3.772442	-0.879398
C	-3.299837	-1.042087	1.159029
C	-5.524839	0.055996	0.792606
C	-0.543349	3.471093	0.120886
C	-1.112446	4.593045	-2.044439
C	-2.051101	-1.599389	0.564873
C	-0.832364	-1.095773	0.776340
C	0.411194	-1.576210	0.181270
C	0.337071	-2.771468	-0.715770
C	1.532764	-0.893228	0.485558
C	2.893971	-1.167878	0.011424
C	5.120583	-0.443481	0.261106
C	5.732119	-1.521583	1.026851
C	6.254508	-2.390628	1.666886
H	-4.642600	-1.422588	-0.459940
H	-2.899438	-0.127103	-1.469462
H	-4.431653	0.688252	-1.649016
H	-3.814716	2.295079	0.147725
H	-2.341200	1.403947	0.455264
H	-3.042707	2.765656	-2.179750
H	-1.569836	1.871078	-1.878409
H	-2.418493	4.374623	-0.369824
H	-3.791735	-1.815908	1.758770
H	-3.052789	-0.233948	1.853105
H	-5.257847	0.913714	1.412414
H	-6.263296	0.392808	0.063669
H	-6.012882	-0.673029	1.441590
H	0.215197	2.822042	-0.323905
H	-0.915214	2.976461	1.018599
H	-0.044558	4.386629	0.442563
H	-0.345622	4.038046	-2.589867
H	-1.899587	4.850874	-2.754713
H	-0.660348	5.524567	-1.700489
H	-2.176180	-2.452205	-0.096862
H	-0.739332	-0.238649	1.437888
H	-0.108179	-3.612208	-0.180756
H	1.305568	-3.076669	-1.091203
H	-0.310120	-2.559564	-1.569124
H	1.447183	-0.046700	1.156707
H	5.589223	0.505759	0.522329
H	5.273941	-0.614762	-0.806924
H	6.706984	-3.170008	2.230978

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	1.418239
O1	C17	1.347758
O2	C17	1.202644
C3	C4	1.532233
C3	H21	1.096695
C3	C9	1.524790
C3	C8	1.538233
C4	H23	1.095057
C4	H22	1.094719
C4	C5	1.524435
C5	H25	1.092242
C5	H24	1.094852
C5	C6	1.524627
C6	C7	1.529780
C6	H26	1.095525
C6	H27	1.096617
C7	H28	1.096942
C7	C11	1.525269
C7	C10	1.526420
C8	C12	1.490956
C8	H29	1.095651
C8	H30	1.093555
C9	H33	1.091258
C9	H32	1.090922
C9	H31	1.091388
C10	H35	1.090336
C10	H34	1.092931
C10	H36	1.091089
C11	H38	1.091126
C11	H37	1.092490
C11	H39	1.091067
C12	H40	1.086661
C12	C13	1.335540
C13	C14	1.459919
C13	H41	1.086721
C14	C16	1.347952
C14	C15	1.496268
C15	H43	1.082628
C15	H44	1.091775
C15	H42	1.091481
C16	H45	1.083686
C16	C17	1.467351
C18	H46	1.090375
C18	H47	1.092494
C18	C19	1.456930
C19	C20	1.199072
C20	H48	1.063187

Total SCF energy

	Value	Units
Total Energy	-853.22940783	Eh
Nuclear Repulsion	1499.93879373	Eh
Electronic Energy	-2353.16820157	Eh
One Electron Energy	-4133.96744835	Eh
Two Electron Energy	1780.79924678	Eh
Potential Energy	-1702.41924397	Eh
Kinetic Energy	849.18983614	Eh
Virial Ratio	2.00475697
Dispersion correction	-0.020499471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.09090	33.23623	-0.85467
y	18.48250	-18.13666	0.34584
z	-5.07910	5.31835	0.23925
μ [Debye]			2.42113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22940783	Eh
Final Single Point Energy	-853.2499073
Nuclear Repulsion	1499.93879373	Eh
Dispersion correction	-0.020499471	Eh

Report data

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