CBC_31

Title:	CBC_31
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280547
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_31
O	1.626973	-0.085329	-1.328223
O	0.239563	-1.735624	2.896301
C	3.013369	-0.459940	-1.163533
C	3.844630	0.822402	-1.326278
C	3.283479	-1.130710	0.153648
C	0.680037	-0.318377	-0.400468
C	3.317176	-1.422751	-2.310372
C	3.819294	1.803698	-0.150747
C	0.968715	-0.957369	0.804308
C	-1.626709	-0.059716	0.223894
C	2.340935	-1.370882	1.055152
C	-3.027907	0.382370	-0.103727
C	-0.603304	0.123834	-0.693224
C	-3.823540	-0.695708	-0.842675
C	-0.069937	-1.130210	1.716148
C	-1.354806	-0.689254	1.434997
C	-5.244442	-0.262484	-1.177897
C	2.462052	2.363619	0.154335
C	-6.042042	-1.330487	-1.916801
C	1.815660	2.367232	1.317437
C	-7.462334	-0.890838	-2.246781
C	0.432689	2.944576	1.426728
C	2.345169	1.795638	2.601028
H	4.880868	0.526471	-1.512188
H	3.491788	1.316414	-2.235893
H	4.311923	-1.425238	0.328244
H	4.356296	-1.752211	-2.272966
H	2.672937	-2.298747	-2.240479
H	3.139172	-0.932899	-3.268423
H	4.492892	2.628525	-0.406312
H	4.248685	1.324557	0.729398
H	2.571692	-1.864783	1.989014
H	-3.552730	0.651154	0.817031
H	-2.989922	1.286106	-0.717431
H	-0.779404	0.624240	-1.636767
H	-3.848375	-1.603570	-0.231730
H	-3.291952	-0.963657	-1.760832
H	-2.146254	-0.830920	2.164036
H	-5.769931	0.007505	-0.255018
H	-5.212634	0.649438	-1.784402
H	1.949321	2.800701	-0.699726
H	-6.070826	-2.241275	-1.310841
H	-5.516550	-1.597746	-2.838622
H	-8.011947	-1.671753	-2.773689
H	-8.019214	-0.647337	-1.339439
H	-7.460962	-0.001048	-2.879894
H	-0.549010	-1.797336	3.434682
H	0.092633	3.360430	0.479007
H	-0.276508	2.168296	1.728820
H	0.392296	3.731278	2.185165
H	1.654753	1.042018	2.989315
H	3.321065	1.328499	2.495989
H	2.422422	2.577488	3.361413

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	1.445528
O1	C6	1.346005
O2	C15	1.362012
O2	H47	0.956823
C3	C4	1.536841
C3	C7	1.527921
C3	C5	1.502617
C4	C8	1.531488
C4	H25	1.093593
C4	H24	1.093584
C5	C11	1.326191
C5	H26	1.083941
C6	C9	1.393962
C6	C13	1.388604
C7	H27	1.090740
C7	H29	1.090643
C7	H28	1.089632
C8	C18	1.499564
C8	H30	1.095165
C8	H31	1.090233
C9	C11	1.454958
C9	C15	1.392883
C10	C12	1.505368
C10	C16	1.391769
C10	C13	1.386418
C11	H32	1.081335
C12	C14	1.530140
C12	H33	1.093380
C12	H34	1.093076
C13	H35	1.082447
C14	C17	1.522833
C14	H36	1.094570
C14	H37	1.094255
C15	C16	1.387219
C16	H38	1.085337
C17	C19	1.524065
C17	H39	1.095782
C17	H40	1.095656
C18	C20	1.330655
C18	H41	1.087821
C19	C21	1.522960
C19	H42	1.094327
C19	H43	1.094223
C20	C22	1.502624
C20	C23	1.501568
C21	H45	1.092098
C21	H46	1.092044
C21	H44	1.090658
C22	H49	1.093998
C22	H50	1.093507
C22	H48	1.089380
C23	H53	1.093363
C23	H51	1.093336
C23	H52	1.087026

Total SCF energy

	Value	Units
Total Energy	-968.82700924	Eh
Nuclear Repulsion	2012.73466434	Eh
Electronic Energy	-2981.56167358	Eh
One Electron Energy	-5313.57563570	Eh
Two Electron Energy	2332.01396211	Eh
Potential Energy	-1933.16082868	Eh
Kinetic Energy	964.33381943	Eh
Virial Ratio	2.00465937
Dispersion correction	-0.028769264	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.17641	17.98079	-0.19562
y	5.97692	-6.16193	-0.18501
z	-6.99695	7.22171	0.22477
μ [Debye]			0.89150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.82700924	Eh
Final Single Point Energy	-968.85917926
Nuclear Repulsion	2012.73466434	Eh
Zero point vibrational energy	0.46896209	Eh
Dispersion correction	-0.028769264	Eh


Total enthalpy	-968.36461303	Eh
Final Gibbs free energy	-968.44096585	Eh

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