CBN_59

Title:	CBN_59
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280475
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

49
CBN_59
O	-0.749929	1.860738	-0.504029
O	-0.428650	-2.477355	1.437783
C	-2.139797	1.979980	-0.145725
C	-2.809068	0.629900	-0.315392
C	-2.075497	-0.523050	-0.006740
C	-0.666559	-0.350654	0.400242
C	-0.048571	0.866232	0.087456
C	-2.241857	2.452594	1.305210
C	-2.667655	3.043442	-1.094553
C	2.075009	0.137584	0.936238
C	3.545269	0.361333	1.165632
C	1.295668	1.107197	0.328391
C	-4.127595	0.509391	-0.725319
C	0.134037	-1.300452	1.047656
C	-2.689028	-1.766652	-0.157357
C	4.395016	-0.084579	-0.026643
C	1.476278	-1.059784	1.305468
C	-4.008454	-1.889041	-0.571952
C	5.886036	0.137997	0.198965
C	-4.726921	-0.732986	-0.845398
C	6.774603	-0.359546	-0.939525
C	-4.630276	-3.247922	-0.746913
C	6.574321	0.384665	-2.254950
H	-1.806358	1.721916	1.986922
H	-1.719561	3.402131	1.428649
H	-3.288909	2.585127	1.577988
H	-2.635229	2.691047	-2.124697
H	-3.690801	3.321972	-0.846865
H	-2.044842	3.933356	-1.010385
H	3.726794	1.421581	1.359430
H	3.864725	-0.179921	2.060338
H	1.706513	2.068590	0.048303
H	-4.705798	1.394897	-0.954813
H	-2.125313	-2.662166	0.054266
H	4.058359	0.454606	-0.915685
H	4.207055	-1.145050	-0.224131
H	2.062162	-1.823330	1.808518
H	6.071104	1.205895	0.360642
H	6.181365	-0.364104	1.125689
H	-5.761725	-0.801381	-1.160707
H	6.596332	-1.428513	-1.093186
H	7.820017	-0.268539	-0.633498
H	-4.464819	-3.623271	-1.759248
H	-4.201053	-3.971562	-0.054287
H	-5.707122	-3.215641	-0.580844
H	0.233114	-2.999283	1.891403
H	7.275672	0.037210	-3.014465
H	5.568213	0.244653	-2.652333
H	6.731907	1.457803	-2.124419

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	1.440255
O1	C7	1.353070
O2	C14	1.361586
O2	H46	0.957137
C3	C8	1.529377
C3	C9	1.519822
C3	C4	1.516386
C4	C5	1.400959
C4	C13	1.386029
C5	C6	1.476638
C5	C15	1.394866
C6	C14	1.400791
C6	C7	1.400198
C7	C12	1.386756
C8	H25	1.090711
C8	H26	1.090087
C8	H24	1.090083
C9	H29	1.089462
C9	H27	1.089234
C9	H28	1.088924
C10	C11	1.504776
C10	C17	1.388704
C10	C12	1.384558
C11	C16	1.530499
C11	H31	1.093392
C11	H30	1.092994
C12	H32	1.082367
C13	C20	1.384598
C13	H33	1.082177
C14	C17	1.387804
C15	C18	1.388435
C15	H34	1.079122
C16	C19	1.524329
C16	H36	1.094956
C16	H35	1.092911
C17	H37	1.085966
C18	C22	1.504603
C18	C20	1.388319
C19	C21	1.527501
C19	H38	1.095808
C19	H39	1.094597
C20	H40	1.083936
C21	C23	1.524567
C21	H41	1.094570
C21	H42	1.093081
C22	H43	1.092284
C22	H45	1.090054
C22	H44	1.089779
C23	H49	1.092473
C23	H48	1.090766
C23	H47	1.090633

Total SCF energy

	Value	Units
Total Energy	-966.45609428	Eh
Nuclear Repulsion	1894.29591613	Eh
Electronic Energy	-2860.75201041	Eh
One Electron Energy	-5073.94459068	Eh
Two Electron Energy	2213.19258027	Eh
Potential Energy	-1928.39238318	Eh
Kinetic Energy	961.93628890	Eh
Virial Ratio	2.00469865
Dispersion correction	-0.022146079	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.67548	-22.40188	0.27360
y	3.45764	-3.76652	-0.30889
z	-4.84304	5.25227	0.40923
μ [Debye]			1.47717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-966.45609428	Eh
Final Single Point Energy	-966.47824048
Nuclear Repulsion	1894.29591613	Eh
Zero point vibrational energy	0.42562805	Eh
Dispersion correction	-0.022146079	Eh


Total enthalpy	-966.02894276	Eh
Final Gibbs free energy	-966.10184413	Eh

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