CBC_758

Title:	CBC_758
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280545
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_758
O	1.416864	0.204993	-0.833774
O	0.159260	-3.828876	1.292559
C	2.816696	-0.120600	-0.737341
C	3.397245	0.415389	0.584351
C	2.998292	-1.619898	-0.764632
C	0.544487	-0.510815	-0.090520
C	3.446026	0.530523	-1.958051
C	3.326312	1.927422	0.824100
C	0.823629	-1.837110	0.239148
C	-1.592711	-0.618729	0.996693
C	2.062477	-2.418049	-0.262162
C	-2.907178	0.010732	1.381507
C	-0.652752	0.092986	0.268843
C	-4.083420	-0.474300	0.526521
C	-0.132843	-2.538738	0.973371
C	-1.322318	-1.938488	1.354233
C	-3.961581	-0.112653	-0.948017
C	1.953468	2.424562	1.165761
C	-5.142179	-0.594058	-1.782531
C	1.252371	3.393386	0.584939
C	-5.012150	-0.233575	-3.256499
C	-0.122710	3.747724	1.078005
C	1.710147	4.191670	-0.601347
H	2.895387	-0.106946	1.404230
H	4.442004	0.094348	0.618550
H	3.924013	-2.010635	-1.169546
H	3.203016	1.591278	-1.995776
H	4.530713	0.419149	-1.932433
H	3.067463	0.062679	-2.866086
H	3.748933	2.465529	-0.024136
H	3.985729	2.145175	1.670649
H	2.183390	-3.492473	-0.235136
H	-3.116592	-0.206493	2.431788
H	-2.823368	1.097063	1.296797
H	-0.825005	1.120896	-0.019912
H	-5.007531	-0.049346	0.929908
H	-4.176035	-1.560644	0.625998
H	-2.045187	-2.501063	1.937066
H	-3.866158	0.974838	-1.046869
H	-3.036650	-0.534029	-1.352992
H	1.485134	1.905414	1.999776
H	-6.068021	-0.170368	-1.380654
H	-5.235878	-1.679494	-1.677849
H	-5.866701	-0.588492	-3.833997
H	-4.946078	0.848079	-3.391761
H	-4.111672	-0.673883	-3.689498
H	-0.581560	-4.213893	1.760120
H	-0.164627	4.788315	1.411249
H	-0.860812	3.647570	0.276054
H	-0.430241	3.109817	1.906186
H	2.728596	3.963738	-0.906922
H	1.052986	4.004964	-1.455245
H	1.656493	5.262552	-0.389220

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	1.440430
O1	C6	1.351240
O2	C15	1.360758
O2	H47	0.956904
C3	C4	1.539867
C3	C7	1.519918
C3	C5	1.510502
C4	C8	1.532565
C4	H24	1.094028
C4	H25	1.093507
C5	C11	1.328635
C5	H26	1.083324
C6	C9	1.394869
C6	C13	1.388200
C7	H28	1.090691
C7	H29	1.089365
C7	H27	1.088889
C8	C18	1.499527
C8	H31	1.094939
C8	H30	1.089804
C9	C11	1.457239
C9	C15	1.395064
C10	C12	1.507357
C10	C16	1.393812
C10	C13	1.385578
C11	H32	1.081544
C12	C14	1.532907
C12	H34	1.092847
C12	H33	1.092763
C13	H35	1.081503
C14	C17	1.523120
C14	H37	1.094813
C14	H36	1.094207
C15	C16	1.385715
C16	H38	1.085691
C17	C19	1.523803
C17	H39	1.096136
C17	H40	1.094102
C18	C20	1.329478
C18	H41	1.088316
C19	C21	1.522970
C19	H42	1.094624
C19	H43	1.094490
C20	C22	1.503169
C20	C23	1.501363
C21	H45	1.092079
C21	H46	1.091888
C21	H44	1.090746
C22	H49	1.094509
C22	H48	1.093452
C22	H50	1.089672
C23	H52	1.093555
C23	H53	1.093007
C23	H51	1.087459

Total SCF energy

	Value	Units
Total Energy	-968.82562299	Eh
Nuclear Repulsion	2003.73823746	Eh
Electronic Energy	-2972.56386045	Eh
One Electron Energy	-5295.47999737	Eh
Two Electron Energy	2322.91613692	Eh
Potential Energy	-1933.15463414	Eh
Kinetic Energy	964.32901115	Eh
Virial Ratio	2.00466294
Dispersion correction	-0.027265775	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.68076	13.52018	-0.16058
y	17.85512	-17.96050	-0.10538
z	-7.91026	8.20147	0.29121
μ [Debye]			0.88669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.82562299	Eh
Final Single Point Energy	-968.85617534
Nuclear Repulsion	2003.73823746	Eh
Zero point vibrational energy	0.46913854	Eh
Dispersion correction	-0.027265775	Eh


Total enthalpy	-968.36147399	Eh
Final Gibbs free energy	-968.43789804	Eh

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