CBN_119

Title:	CBN_119
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280483
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_119
O	-0.773233	1.661450	0.947855
O	-0.354592	-1.910546	-2.223255
C	-2.138289	1.890749	0.544840
C	-2.815577	0.546690	0.345493
C	-2.052302	-0.497701	-0.186843
C	-0.643475	-0.218591	-0.514567
C	-0.035759	0.857541	0.142659
C	-2.725043	2.695198	1.692738
C	-2.154927	2.706608	-0.748279
C	2.101553	0.343797	-0.815980
C	3.582847	0.589379	-0.918301
C	1.316003	1.124914	0.022477
C	-4.142945	0.317639	0.675519
C	0.149000	-0.936942	-1.418988
C	-2.632967	-1.764883	-0.295027
C	4.369149	-0.150732	0.166249
C	1.503317	-0.669018	-1.551982
C	-3.962723	-1.995768	0.029998
C	5.870350	0.097648	0.075499
C	-4.718709	-0.929091	0.501050
C	6.697831	-0.672744	1.102658
C	-4.567961	-3.365521	-0.109734
C	6.425523	-0.270583	2.547881
H	-2.104737	3.574548	1.861615
H	-3.735044	3.032166	1.463625
H	-2.746461	2.103703	2.607162
H	-1.617003	3.644481	-0.605724
H	-1.689137	2.159033	-1.567335
H	-3.184088	2.928136	-1.031562
H	3.939829	0.275718	-1.902513
H	3.782616	1.661257	-0.837536
H	1.733511	1.959025	0.571681
H	-4.744925	1.119964	1.081874
H	-2.024503	-2.613476	-0.584567
H	4.167187	-1.223660	0.084920
H	3.990129	0.157578	1.143985
H	2.074743	-1.256650	-2.259195
H	6.212204	-0.169950	-0.929209
H	6.065821	1.170244	0.186633
H	-5.760252	-1.079636	0.760361
H	7.757922	-0.520898	0.883437
H	6.514142	-1.744806	0.980704
H	-5.356417	-3.368394	-0.864468
H	-3.821422	-4.102332	-0.403736
H	-5.014883	-3.694961	0.829266
H	-1.312503	-1.872714	-2.213180
H	5.401291	-0.497255	2.846701
H	7.089277	-0.797068	3.234766
H	6.582238	0.801062	2.691481

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	1.441658
O1	C7	1.355905
O2	C14	1.359542
O2	H46	0.958711
C3	C9	1.529071
C3	C8	1.519568
C3	C4	1.518207
C4	C5	1.398829
C4	C13	1.386826
C5	C6	1.473126
C5	C15	1.398079
C6	C14	1.400722
C6	C7	1.399759
C7	C12	1.383182
C8	H24	1.089291
C8	H26	1.089264
C8	H25	1.089102
C9	H27	1.090546
C9	H29	1.090182
C9	H28	1.089794
C10	C11	1.504996
C10	C12	1.389332
C10	C17	1.387580
C11	C16	1.530452
C11	H31	1.093322
C11	H30	1.092928
C12	H32	1.082441
C13	C20	1.384297
C13	H33	1.082234
C14	C17	1.386955
C15	C18	1.388236
C15	H34	1.083592
C16	C19	1.524314
C16	H35	1.094796
C16	H36	1.093014
C17	H37	1.082585
C18	C22	1.504015
C18	C20	1.389678
C19	C21	1.527509
C19	H39	1.095911
C19	H38	1.094491
C20	H40	1.083844
C21	C23	1.524649
C21	H42	1.094501
C21	H41	1.093118
C22	H43	1.091464
C22	H45	1.090867
C22	H44	1.089334
C23	H49	1.092522
C23	H47	1.090745
C23	H48	1.090673

Total SCF energy

	Value	Units
Total Energy	-966.45603908	Eh
Nuclear Repulsion	1897.23844587	Eh
Electronic Energy	-2863.69448495	Eh
One Electron Energy	-5079.34013077	Eh
Two Electron Energy	2215.64564582	Eh
Potential Energy	-1928.39126908	Eh
Kinetic Energy	961.93523000	Eh
Virial Ratio	2.00469970
Dispersion correction	-0.022418011	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.01294	-21.77711	-0.76417
y	2.00760	-1.87649	0.13110
z	7.26606	-7.25775	0.00831
μ [Debye]			1.97087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-966.45603908	Eh
Final Single Point Energy	-966.47845642
Nuclear Repulsion	1897.23844587	Eh
Zero point vibrational energy	0.42590819	Eh
Dispersion correction	-0.022418011	Eh


Total enthalpy	-966.02901966	Eh
Final Gibbs free energy	-966.10155151	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License