CBD_39

Title:	CBD_39
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280521
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
CBD_39
O	0.928585	-1.682500	1.480998
O	0.205581	0.467246	-2.709940
C	2.112509	1.216222	0.352504
C	2.029287	0.026435	-0.635765
C	3.574945	1.610687	0.560720
C	4.363685	0.464553	1.178897
C	3.094163	-1.008595	-0.353211
C	0.637773	-0.571784	-0.640064
C	4.130301	-0.842495	0.467344
C	1.241119	2.371740	-0.085389
C	0.151738	-1.348076	0.417954
C	-0.255637	-0.287512	-1.670325
C	5.131565	-1.928905	0.722370
C	1.713833	3.206413	-1.241774
C	-2.039263	-1.475715	-0.573355
C	-1.163197	-1.792593	0.452404
C	-1.570870	-0.730716	-1.646359
C	-3.485794	-1.891279	-0.492770
C	0.090362	2.619165	0.528468
C	-4.276740	-1.098427	0.554914
C	-4.327237	0.399455	0.273870
C	-5.044240	1.212783	1.349363
C	-6.527823	0.892189	1.494223
H	1.723862	0.868375	1.314880
H	2.213033	0.405481	-1.643532
H	3.634441	2.497160	1.195873
H	4.024675	1.875526	-0.400672
H	4.102514	0.348378	2.237446
H	5.433812	0.689556	1.163994
H	2.979300	-1.956068	-0.873396
H	6.125915	-1.622976	0.387866
H	4.865479	-2.853050	0.210959
H	5.209754	-2.138800	1.792334
H	1.913118	2.587376	-2.118826
H	0.965170	3.947529	-1.517449
H	2.638153	3.734799	-0.997898
H	-1.482641	-2.383863	1.301381
H	-2.238984	-0.474775	-2.462478
H	-3.955544	-1.764962	-1.471677
H	-3.543846	-2.955340	-0.252139
H	-0.555455	3.430785	0.215219
H	-0.250503	2.008416	1.356077
H	-3.829658	-1.263229	1.540517
H	-5.289110	-1.507278	0.602308
H	-3.305838	0.775159	0.170235
H	-4.814477	0.568524	-0.693887
H	1.855673	-1.518003	1.273359
H	-0.512183	0.623133	-3.322821
H	-4.929751	2.275035	1.118178
H	-4.540654	1.057272	2.308687
H	-7.004659	1.551793	2.220403
H	-7.049242	1.015735	0.541991
H	-6.691839	-0.132905	1.829512

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	C11	1.358453
O1	H47	0.964192
O2	C12	1.364984
O2	H48	0.956613
C3	C4	1.548933
C3	C5	1.528946
C3	C10	1.512049
C3	H24	1.094629
C4	C8	1.514660
C4	C7	1.511650
C4	H25	1.092260
C5	C6	1.522457
C5	H27	1.093925
C5	H26	1.092151
C6	C9	1.506370
C6	H28	1.096464
C6	H29	1.093627
C7	C9	1.332097
C7	H30	1.086964
C8	C11	1.399379
C8	C12	1.392993
C9	C13	1.499285
C10	C14	1.502453
C10	C19	1.327509
C11	C16	1.388465
C12	C17	1.388107
C13	H33	1.093157
C13	H31	1.092803
C13	H32	1.089214
C14	H36	1.092261
C14	H34	1.091852
C14	H35	1.088920
C15	C18	1.507196
C15	C17	1.387715
C15	C16	1.385671
C16	H37	1.082777
C17	H38	1.085326
C18	C20	1.533575
C18	H39	1.093106
C18	H40	1.092474
C19	H42	1.083577
C19	H41	1.083481
C20	C21	1.524856
C20	H43	1.094740
C20	H44	1.092840
C21	C22	1.527181
C21	H46	1.096604
C21	H45	1.093229
C22	C23	1.524724
C22	H50	1.094571
C22	H49	1.093130
C23	H52	1.092651
C23	H53	1.090934
C23	H51	1.090774

Total SCF energy

	Value	Units
Total Energy	-968.83241722	Eh
Nuclear Repulsion	2023.96027385	Eh
Electronic Energy	-2992.79269107	Eh
One Electron Energy	-5336.02743059	Eh
Two Electron Energy	2343.23473952	Eh
Potential Energy	-1933.22646686	Eh
Kinetic Energy	964.39404965	Eh
Virial Ratio	2.00460223
Dispersion correction	-0.028239761	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.59429	11.95162	0.35732
y	8.81580	-8.53199	0.28381
z	6.60970	-7.10369	-0.49400
μ [Debye]			1.70937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.83241722	Eh
Final Single Point Energy	-968.8640439
Nuclear Repulsion	2023.96027385	Eh
Zero point vibrational energy	0.47101985	Eh
Dispersion correction	-0.028239761	Eh


Total enthalpy	-968.36786201	Eh
Final Gibbs free energy	-968.44300156	Eh

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