CBN_30

Title:	CBN_30
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280478
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

49
CBN_30
O	-0.601490	1.741404	0.845264
O	-0.170918	-1.931721	-2.156894
C	-2.016180	1.850242	0.599125
C	-2.598012	0.458064	0.449012
C	-1.826488	-0.523818	-0.182466
C	-0.458097	-0.158194	-0.599562
C	0.113637	0.979439	-0.013945
C	-2.537458	2.600129	1.814021
C	-2.239358	2.666035	-0.675104
C	2.216865	0.631746	-1.118089
C	3.653341	1.022255	-1.353020
C	1.424374	1.362648	-0.247007
C	-3.877186	0.144356	0.885787
C	0.349155	-0.855345	-1.505537
C	-2.360176	-1.806620	-0.324749
C	4.555661	0.737491	-0.147493
C	1.660000	-0.468173	-1.754155
C	-3.638449	-2.121412	0.111003
C	4.654499	-0.744030	0.198121
C	-4.397579	-1.125302	0.714258
C	5.585416	-1.050170	1.369652
C	-4.194521	-3.508383	-0.064589
C	5.102208	-0.494002	2.704661
H	-2.418056	2.002289	2.716675
H	-1.970762	3.523393	1.929737
H	-3.588330	2.860573	1.697412
H	-3.307802	2.791339	-0.851267
H	-1.777743	3.649402	-0.577312
H	-1.811986	2.162833	-1.542496
H	4.036622	0.490430	-2.227656
H	3.699579	2.088014	-1.589017
H	1.798512	2.247833	0.251102
H	-4.483274	0.898577	1.370451
H	-1.762676	-2.578380	-0.784504
H	4.178901	1.297594	0.712046
H	5.556256	1.128344	-0.356887
H	2.254929	-1.042391	-2.457664
H	3.655636	-1.131753	0.421724
H	5.001289	-1.288624	-0.686512
H	-5.400840	-1.345477	1.061146
H	6.584991	-0.661096	1.150313
H	5.695235	-2.134358	1.454821
H	-4.507115	-3.931079	0.891706
H	-5.068776	-3.499687	-0.718194
H	-3.456043	-4.178071	-0.503344
H	0.489656	-2.276546	-2.757657
H	5.075795	0.596500	2.706044
H	4.094227	-0.847750	2.932272
H	5.756109	-0.804522	3.520510

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	1.440062
O1	C7	1.352863
O2	C14	1.361370
O2	H46	0.957172
C3	C9	1.529374
C3	C8	1.519879
C3	C4	1.516319
C4	C5	1.399323
C4	C13	1.387614
C5	C6	1.476531
C5	C15	1.396656
C6	C7	1.401441
C6	C14	1.399452
C7	C12	1.385351
C8	H25	1.089473
C8	H24	1.089245
C8	H26	1.088926
C9	H28	1.090716
C9	H27	1.090095
C9	H29	1.090059
C10	C11	1.507035
C10	C17	1.387264
C10	C12	1.386017
C11	C16	1.532504
C11	H30	1.093037
C11	H31	1.092554
C12	H32	1.082425
C13	C20	1.382846
C13	H33	1.082170
C14	C17	1.389254
C15	C18	1.386707
C15	H34	1.078886
C16	C19	1.524507
C16	H36	1.094442
C16	H35	1.092918
C17	H37	1.085630
C18	C22	1.504572
C18	C20	1.390119
C19	C21	1.527355
C19	H39	1.095181
C19	H38	1.094557
C20	H40	1.084131
C21	C23	1.524815
C21	H41	1.094823
C21	H42	1.093059
C22	H44	1.091603
C22	H43	1.091278
C22	H45	1.089191
C23	H48	1.092232
C23	H47	1.090823
C23	H49	1.090696

Total SCF energy

	Value	Units
Total Energy	-966.45548421	Eh
Nuclear Repulsion	1930.54279862	Eh
Electronic Energy	-2896.99828283	Eh
One Electron Energy	-5146.49740902	Eh
Two Electron Energy	2249.49912619	Eh
Potential Energy	-1928.39282635	Eh
Kinetic Energy	961.93734214	Eh
Virial Ratio	2.00469692
Dispersion correction	-0.023077647	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.48182	-17.29758	0.18424
y	0.63250	-0.79970	-0.16720
z	7.48678	-7.96957	-0.48279
μ [Debye]			1.38052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-966.45548421	Eh
Final Single Point Energy	-966.47856173
Nuclear Repulsion	1930.54279862	Eh
Zero point vibrational energy	0.42577052	Eh
Dispersion correction	-0.023077647	Eh


Total enthalpy	-966.03016585	Eh
Final Gibbs free energy	-966.10035676	Eh

Report data

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