Kinoprene_CONF653_water

Title:	Kinoprene_CONF653_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349904
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_CONF653_water
O	4.734954	-1.701473	-0.085017
O	3.720767	-3.640343	0.368590
C	-2.851801	0.437379	-0.507086
C	-3.671271	1.715386	-0.306713
C	-2.841448	2.989446	-0.195110
C	-3.664583	4.240676	0.099778
C	-4.748260	4.590005	-0.922706
C	-2.078356	0.076943	0.773489
C	-3.753558	-0.708036	-0.952479
C	-5.487743	5.849841	-0.487024
C	-4.177254	4.763409	-2.325088
C	-1.127598	-1.059170	0.597533
C	0.198953	-0.896822	0.540159
C	1.182576	-1.963233	0.381698
C	0.678460	-3.366827	0.287238
C	2.477741	-1.581156	0.321983
C	3.650890	-2.441898	0.208319
C	5.981560	-2.382142	-0.188681
C	6.492412	-2.790141	1.113646
C	6.932056	-3.115006	2.183030
H	-2.117400	0.625691	-1.299519
H	-4.361861	1.811856	-1.150236
H	-4.299415	1.602485	0.585409
H	-2.098104	2.885763	0.599902
H	-2.268611	3.124483	-1.117909
H	-2.984801	5.095952	0.187003
H	-4.134364	4.127754	1.082949
H	-5.476068	3.771598	-0.951682
H	-2.807455	-0.178236	1.550625
H	-1.525322	0.948521	1.129194
H	-3.194790	-1.622729	-1.156161
H	-4.497730	-0.939233	-0.186290
H	-4.291101	-0.447860	-1.865848
H	-4.812493	6.708684	-0.453288
H	-5.922831	5.734451	0.507677
H	-6.298725	6.096144	-1.174786
H	-4.954177	5.058642	-3.032814
H	-3.406992	5.539074	-2.339922
H	-3.726766	3.845227	-2.705159
H	-1.557585	-2.051168	0.503166
H	0.600797	0.108237	0.635502
H	-0.075799	-3.439664	-0.497427
H	0.188916	-3.655332	1.219301
H	1.455630	-4.090977	0.075985
H	2.692724	-0.519557	0.357691
H	6.664715	-1.667102	-0.646232
H	5.909757	-3.242651	-0.857162
H	7.326284	-3.398326	3.133732

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	1.345165
O1	C18	1.424108
O2	C17	1.211132
C3	H21	1.096702
C3	C4	1.531334
C3	C9	1.524308
C3	C8	1.538832
C4	C5	1.524562
C4	H23	1.096902
C4	H22	1.094419
C5	H25	1.094502
C5	C6	1.526462
C5	H24	1.093323
C6	H27	1.095477
C6	H26	1.095997
C6	C7	1.530314
C7	C10	1.524415
C7	C11	1.524071
C7	H28	1.095598
C8	H30	1.091797
C8	C12	1.491863
C8	H29	1.095738
C9	H31	1.091041
C9	H33	1.091278
C9	H32	1.092836
C10	H34	1.093029
C10	H35	1.091809
C10	H36	1.091501
C11	H39	1.091078
C11	H38	1.093243
C11	H37	1.091626
C12	H40	1.085290
C12	C13	1.337679
C13	H41	1.086606
C13	C14	1.459403
C14	C16	1.351666
C14	C15	1.494367
C15	H43	1.091618
C15	H42	1.090830
C15	H44	1.083058
C16	H45	1.083737
C16	C17	1.459478
C18	H47	1.092016
C18	C19	1.457219
C18	H46	1.089649
C19	C20	1.201002
C20	H48	1.067483

Solvation input


CPCM Dielectric	-0.02696725Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23274342	Eh
Nuclear Repulsion	1415.72606668	Eh
Electronic Energy	-2268.95881010	Eh
One Electron Energy	-3965.82754518	Eh
Two Electron Energy	1696.86873508	Eh
Potential Energy	-1702.38996198	Eh
Kinetic Energy	849.15721857	Eh
Virial Ratio	2.00479949
Dispersion correction	-0.018709864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.05848	45.98447	-1.07401
y	29.88234	-28.88318	0.99916
z	-7.76380	7.45651	-0.30729
μ [Debye]			3.80953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23274342	Eh
Final Single Point Energy	-853.25145328
CPCM Dielectric	-0.02696725	Eh
Nuclear Repulsion	1415.72606668	Eh
Dispersion correction	-0.018709864	Eh

Report data

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