CBC_785

Title:	CBC_785
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280544
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_785
O	1.664599	-0.940832	-1.453266
O	0.008311	-2.580901	2.673024
C	2.793052	-0.277514	-0.841800
C	2.506908	1.230835	-0.776442
C	3.088082	-0.838900	0.524711
C	0.661643	-1.438312	-0.695609
C	3.957502	-0.546129	-1.785690
C	1.236407	1.616635	-0.026557
C	0.863871	-1.749394	0.650951
C	-1.616734	-2.189740	-0.587866
C	2.182605	-1.514484	1.221223
C	-2.966309	-2.365776	-1.233895
C	-0.555981	-1.666733	-1.316504
C	-3.672534	-1.055078	-1.604030
C	-0.204865	-2.286644	1.362229
C	-1.433745	-2.503682	0.753174
C	-3.998099	-0.129618	-0.426025
C	1.069676	3.105750	0.083724
C	-2.879477	0.808231	0.039070
C	0.372438	3.763986	1.006710
C	-2.447554	1.819215	-1.016126
C	0.271179	5.262685	0.987208
C	-0.385608	3.094280	2.116967
H	3.370926	1.713217	-0.308053
H	2.452502	1.607086	-1.802548
H	4.078532	-0.650241	0.921362
H	4.176565	-1.612635	-1.822658
H	3.709113	-0.205140	-2.790630
H	4.849425	-0.016630	-1.448767
H	1.245414	1.159860	0.964292
H	0.374508	1.194209	-0.551829
H	2.400345	-1.901324	2.207335
H	-2.850132	-2.965389	-2.140520
H	-3.611785	-2.938428	-0.563175
H	-0.664078	-1.410525	-2.362724
H	-4.604849	-1.321854	-2.107772
H	-3.077905	-0.519512	-2.348175
H	-2.258212	-2.905999	1.332558
H	-4.857070	0.489423	-0.703205
H	-4.330777	-0.739233	0.420674
H	1.555860	3.694266	-0.691681
H	-2.011917	0.233520	0.369867
H	-3.237633	1.346864	0.920969
H	-3.301193	2.389984	-1.389891
H	-1.724081	2.528167	-0.610684
H	-1.974325	1.333388	-1.871535
H	-0.787836	-2.960053	3.044592
H	0.841080	5.695151	0.165624
H	-0.770187	5.580659	0.885612
H	0.640757	5.690407	1.923151
H	-0.050872	3.462160	3.090382
H	-1.450703	3.331196	2.041348
H	-0.287828	2.010887	2.107599

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	1.444745
O1	C6	1.351833
O2	C15	1.360226
O2	H47	0.956906
C3	C4	1.536641
C3	C7	1.522835
C3	C5	1.506502
C4	C8	1.524907
C4	H24	1.094809
C4	H25	1.094266
C5	C11	1.327189
C5	H26	1.083474
C6	C9	1.396743
C6	C13	1.385747
C7	H29	1.090602
C7	H28	1.089897
C7	H27	1.089399
C8	C18	1.502473
C8	H31	1.094177
C8	H30	1.091103
C9	C11	1.455834
C9	C15	1.391672
C10	C12	1.506551
C10	C16	1.389400
C10	C13	1.389117
C11	H32	1.081422
C12	C14	1.534172
C12	H33	1.093161
C12	H34	1.092902
C13	H35	1.082545
C14	C17	1.533025
C14	H37	1.092779
C14	H36	1.092766
C15	C16	1.388596
C16	H38	1.085030
C17	C19	1.532054
C17	H40	1.095082
C17	H39	1.094473
C18	C20	1.330909
C18	H41	1.088108
C19	C21	1.523839
C19	H43	1.093685
C19	H42	1.091961
C20	C22	1.502242
C20	C23	1.501936
C21	H44	1.092784
C21	H46	1.091649
C21	H45	1.091059
C22	H49	1.093559
C22	H50	1.093400
C22	H48	1.089410
C23	H52	1.093743
C23	H51	1.093124
C23	H53	1.087837

Total SCF energy

	Value	Units
Total Energy	-968.82286611	Eh
Nuclear Repulsion	2054.91996053	Eh
Electronic Energy	-3023.74282664	Eh
One Electron Energy	-5397.72590383	Eh
Two Electron Energy	2373.98307719	Eh
Potential Energy	-1933.14506287	Eh
Kinetic Energy	964.32219676	Eh
Virial Ratio	2.00466718
Dispersion correction	-0.030109103	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.43455	11.10243	-0.33211
y	22.46026	-22.43086	0.02940
z	-2.69077	3.05963	0.36886
μ [Debye]			1.26382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.82286611	Eh
Final Single Point Energy	-968.85683407
Nuclear Repulsion	2054.91996053	Eh
Zero point vibrational energy	0.46940897	Eh
Dispersion correction	-0.030109103	Eh


Total enthalpy	-968.36199225	Eh
Final Gibbs free energy	-968.43762853	Eh

Report data

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