CBC_190

Title:	CBC_190
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280551
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

53
CBC_190
O	1.538249	0.023514	-1.215792
O	0.074602	-2.296611	2.644769
C	2.930078	-0.161022	-0.883777
C	3.638722	1.084118	-1.424986
C	3.110173	-0.354921	0.600913
C	0.597128	-0.679908	-0.545725
C	3.431369	-1.406422	-1.617052
C	3.080889	2.431337	-0.954505
C	0.847169	-1.162251	0.739098
C	-1.657030	-1.506390	-0.489495
C	2.141272	-0.875799	1.344014
C	-3.017786	-1.645725	-1.118628
C	-0.639874	-0.838663	-1.154790
C	-3.981114	-0.542254	-0.675614
C	-0.185881	-1.833725	1.391592
C	-1.420737	-2.010218	0.786552
C	-5.352537	-0.651087	-1.328755
C	3.370170	2.757850	0.480256
C	-6.324272	0.432222	-0.875869
C	2.511652	2.819075	1.495406
C	-7.687798	0.326726	-1.546107
C	2.984263	3.134095	2.886012
C	1.042433	2.535117	1.389828
H	4.699150	1.002437	-1.168338
H	3.576747	1.043721	-2.515090
H	4.075663	-0.107263	1.022545
H	4.493157	-1.560676	-1.419841
H	2.891048	-2.288819	-1.272966
H	3.284093	-1.297445	-2.692272
H	2.012125	2.456465	-1.159750
H	3.530968	3.206287	-1.581711
H	2.277437	-1.069611	2.399127
H	-2.919402	-1.622542	-2.206693
H	-3.444063	-2.619982	-0.863732
H	-0.787992	-0.439077	-2.149821
H	-3.537561	0.430997	-0.907086
H	-4.086881	-0.574610	0.413377
H	-2.206171	-2.544255	1.312331
H	-5.240237	-0.603978	-2.417587
H	-5.782283	-1.635621	-1.112442
H	4.417914	2.952966	0.703015
H	-5.888815	1.414742	-1.081747
H	-6.443512	0.376573	0.210526
H	-7.600352	0.417072	-2.630882
H	-8.156891	-0.636353	-1.333621
H	-8.365643	1.108783	-1.201974
H	-0.712553	-2.710529	2.997796
H	4.053191	3.343108	2.914212
H	2.454310	3.998381	3.294914
H	2.780795	2.293880	3.556550
H	0.719375	2.299383	0.378930
H	0.785944	1.679814	2.021598
H	0.458239	3.384990	1.751777

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	C3	1.442732
O1	C6	1.352590
O2	C15	1.361091
O2	H47	0.956854
C3	C4	1.531489
C3	C7	1.529708
C3	C5	1.508090
C4	C8	1.532165
C4	H24	1.094097
C4	H25	1.092611
C5	C11	1.327510
C5	H26	1.082256
C6	C9	1.394971
C6	C13	1.387926
C7	H27	1.090908
C7	H29	1.090717
C7	H28	1.090397
C8	C18	1.499611
C8	H31	1.093849
C8	H30	1.088583
C9	C11	1.456942
C9	C15	1.394209
C10	C12	1.505616
C10	C16	1.392111
C10	C13	1.386753
C11	H32	1.081373
C12	C14	1.530330
C12	H34	1.093554
C12	H33	1.092750
C13	H35	1.082448
C14	C17	1.522905
C14	H37	1.094594
C14	H36	1.094320
C15	C16	1.386396
C16	H38	1.085608
C17	C19	1.524117
C17	H40	1.095801
C17	H39	1.095621
C18	C20	1.330914
C18	H41	1.088788
C19	C21	1.523007
C19	H43	1.094335
C19	H42	1.094237
C20	C22	1.502126
C20	C23	1.500128
C21	H45	1.092117
C21	H44	1.092038
C21	H46	1.090649
C22	H50	1.094067
C22	H49	1.093179
C22	H48	1.089536
C23	H52	1.093830
C23	H53	1.092966
C23	H51	1.087130

Total SCF energy

	Value	Units
Total Energy	-968.82707147	Eh
Nuclear Repulsion	1970.59030343	Eh
Electronic Energy	-2939.41737490	Eh
One Electron Energy	-5229.20146072	Eh
Two Electron Energy	2289.78408582	Eh
Potential Energy	-1933.16404535	Eh
Kinetic Energy	964.33697388	Eh
Virial Ratio	2.00465615
Dispersion correction	-0.026373127	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.48509	17.15965	-0.32544
y	11.15059	-11.43410	-0.28351
z	-4.42917	4.61133	0.18216
μ [Debye]			1.19077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.82707147	Eh
Final Single Point Energy	-968.85791801
Nuclear Repulsion	1970.59030343	Eh
Zero point vibrational energy	0.46899616	Eh
Dispersion correction	-0.026373127	Eh


Total enthalpy	-968.36327618	Eh
Final Gibbs free energy	-968.4399511	Eh

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