CBC_1

Title:	CBC_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280550
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_1
O	1.938624	-0.425033	-1.279961
O	-0.107057	-2.060957	2.675083
C	3.230855	-0.202917	-0.672129
C	3.597631	1.263741	-0.945126
C	3.244750	-0.510056	0.798819
C	0.887859	-0.943649	-0.616844
C	4.201267	-1.127470	-1.405860
C	2.855894	2.313022	-0.111391
C	0.953965	-1.257347	0.740596
C	-1.404860	-1.663249	-0.729400
C	2.201060	-1.008393	1.447553
C	-2.678046	-1.833928	-1.518925
C	-0.276095	-1.142068	-1.346179
C	-3.460434	-0.524719	-1.682508
C	-0.188064	-1.774879	1.346013
C	-1.355247	-1.981856	0.623797
C	-4.087221	-0.014950	-0.391083
C	1.371374	2.323127	-0.320955
C	-4.732803	1.357168	-0.537909
C	0.409837	2.218232	0.592560
C	-5.319957	1.877901	0.766932
C	-1.035573	2.196865	0.184346
C	0.631371	2.073736	2.070562
H	4.671991	1.376754	-0.775778
H	3.427820	1.441644	-2.010618
H	4.179651	-0.313393	1.310844
H	5.212846	-1.016077	-1.013283
H	3.892989	-2.164937	-1.278926
H	4.210491	-0.892597	-2.470934
H	3.259956	3.291751	-0.390578
H	3.098408	2.174994	0.942555
H	2.251570	-1.230519	2.504628
H	-2.430441	-2.226438	-2.507372
H	-3.314810	-2.579528	-1.035542
H	-0.281961	-0.881739	-2.396979
H	-4.244912	-0.671348	-2.430702
H	-2.788082	0.239115	-2.085720
H	-2.229813	-2.392107	1.117991
H	-4.834915	-0.736323	-0.041732
H	-3.325432	0.033368	0.392509
H	1.060908	2.404167	-1.360301
H	-5.513100	1.313649	-1.304131
H	-3.983218	2.063634	-0.907463
H	-4.546621	1.967784	1.533034
H	-5.775765	2.860424	0.638749
H	-6.087859	1.203086	1.151403
H	-0.948041	-2.405547	2.974337
H	-1.154347	2.325320	-0.891122
H	-1.485477	1.239310	0.461436
H	-1.605775	2.979365	0.692798
H	1.681528	2.046144	2.349550
H	0.157788	2.899556	2.608174
H	0.166351	1.151824	2.430612

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	1.445218
O1	C6	1.346400
O2	C15	1.361921
O2	H47	0.956843
C3	C4	1.536274
C3	C7	1.528025
C3	C5	1.502736
C4	C8	1.531757
C4	H25	1.093507
C4	H24	1.093481
C5	C11	1.326079
C5	H26	1.083921
C6	C9	1.394783
C6	C13	1.387836
C7	H27	1.090787
C7	H29	1.090703
C7	H28	1.089718
C8	C18	1.499273
C8	H30	1.095044
C8	H31	1.090260
C9	C11	1.454996
C9	C15	1.392336
C10	C12	1.507808
C10	C16	1.391084
C10	C13	1.387860
C11	H32	1.081341
C12	C14	1.533923
C12	H34	1.093182
C12	H33	1.091971
C13	H35	1.082583
C14	C17	1.523320
C14	H37	1.094568
C14	H36	1.093938
C15	C16	1.388075
C16	H38	1.085080
C17	C19	1.523497
C17	H39	1.096117
C17	H40	1.093926
C18	C20	1.330438
C18	H41	1.087748
C19	C21	1.522670
C19	H42	1.094465
C19	H43	1.094323
C20	C22	1.502100
C20	C23	1.501481
C21	H44	1.092264
C21	H46	1.092184
C21	H45	1.090662
C22	H49	1.093665
C22	H50	1.093600
C22	H48	1.089605
C23	H53	1.093527
C23	H52	1.093291
C23	H51	1.086934

Total SCF energy

	Value	Units
Total Energy	-968.82659653	Eh
Nuclear Repulsion	2076.22344889	Eh
Electronic Energy	-3045.05004542	Eh
One Electron Energy	-5440.49519422	Eh
Two Electron Energy	2395.44514880	Eh
Potential Energy	-1933.16109265	Eh
Kinetic Energy	964.33449612	Eh
Virial Ratio	2.00465824
Dispersion correction	-0.031645944	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.22303	16.05997	-0.16306
y	14.90673	-15.04522	-0.13849
z	-1.66194	1.86241	0.20047
μ [Debye]			0.74520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.82659653	Eh
Final Single Point Energy	-968.861164
Nuclear Repulsion	2076.22344889	Eh
Zero point vibrational energy	0.46924654	Eh
Dispersion correction	-0.031645944	Eh


Total enthalpy	-968.36652866	Eh
Final Gibbs free energy	-968.44179086	Eh

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