CBN_Ag_22

Title:	CBN_Ag_22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280632
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

50
CBN_Ag_22
O	-0.642556	-1.074948	1.327909
O	-1.603712	2.850774	-1.147042
C	-1.569439	-1.904861	0.576403
C	-2.768054	-1.067046	0.182683
C	-2.591890	0.293382	-0.099290
C	-1.233114	0.856537	0.057394
C	-0.306934	0.103791	0.794510
C	-0.835998	-2.430430	-0.659473
C	-1.892985	-3.038386	1.532217
C	1.404114	1.845062	0.632090
C	2.757291	2.394975	1.008019
C	1.005754	0.556281	1.063783
C	-4.029766	-1.628993	0.063937
C	-0.779290	2.101824	-0.399205
C	-3.705411	1.056214	-0.454117
C	3.987365	1.748948	0.346190
C	0.504467	2.582667	-0.102057
C	-4.970861	0.497107	-0.565479
C	4.271233	2.157676	-1.103723
C	-5.116553	-0.861555	-0.312971
C	3.390033	1.550227	-2.198505
C	-6.158218	1.344100	-0.927470
C	3.636535	0.062699	-2.455957
H	-1.470227	-3.127109	-1.205748
H	-0.603622	-1.619760	-1.360643
H	0.072601	-2.965942	-0.366149
H	-0.967119	-3.498037	1.876221
H	-2.439983	-2.665289	2.396015
H	-2.488433	-3.806475	1.042930
H	2.770608	3.466977	0.803117
H	2.862645	2.289818	2.090308
H	1.570862	0.026576	1.824862
H	-4.178169	-2.680492	0.269585
H	-3.592009	2.110974	-0.644713
H	3.935620	0.658659	0.450656
H	4.854363	2.040167	0.941015
H	0.783891	3.568529	-0.457731
H	4.202777	3.246386	-1.169605
H	5.312861	1.914737	-1.330107
H	-6.091873	-1.324698	-0.401543
H	3.583326	2.079460	-3.133118
H	2.334416	1.734289	-1.978523
H	-6.763562	1.555214	-0.044110
H	-5.852578	2.296910	-1.356682
H	-6.799082	0.836072	-1.647860
H	-1.187455	3.683341	-1.377426
H	2.918318	-0.363318	-3.161478
H	4.624701	-0.114277	-2.883421
H	3.682614	-0.549695	-1.526491
Ag	1.758837	-0.649576	-0.736358

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C3	1.453489
O1	C7	1.336631
O2	C14	1.341588
O2	H46	0.958913
C3	C8	1.530212
C3	C9	1.517610
C3	C4	1.514473
C4	C5	1.400467
C4	C13	1.386291
C5	C6	1.479177
C5	C15	1.395616
C6	C7	1.402774
C6	C14	1.401848
C7	C12	1.414357
C8	H25	1.096733
C8	H26	1.094698
C8	H24	1.089047
C9	H27	1.089424
C9	H28	1.088373
C9	H29	1.088081
C10	C11	1.508249
C10	C12	1.416335
C10	C17	1.375644
C11	C16	1.538977
C11	H31	1.092477
C11	H30	1.091490
C12	Ag50	2.293847
C12	H32	1.085899
C13	C20	1.382797
C13	H33	1.081649
C14	C17	1.402690
C15	C18	1.387936
C15	H34	1.077824
C16	C19	1.532934
C16	H35	1.096504
C16	H36	1.091014
C17	H37	1.084668
C18	C22	1.502748
C18	C20	1.389586
C19	C21	1.531031
C19	H39	1.093279
C19	H38	1.092848
C20	H40	1.083326
C21	C23	1.529635
C21	H42	1.093891
C21	H41	1.091307
C22	H43	1.091483
C22	H45	1.089844
C22	H44	1.088800
C23	H49	1.114027
C23	H47	1.093200
C23	H48	1.091109

Total SCF energy

	Value	Units
Total Energy	-1113.26960840	Eh
Nuclear Repulsion	2386.42872952	Eh
Electronic Energy	-3499.69833791	Eh
One Electron Energy	-6295.36006990	Eh
Two Electron Energy	2795.66173199	Eh
Potential Energy	-2131.46406233	Eh
Kinetic Energy	1018.19445393	Eh
Virial Ratio	2.09337623
Dispersion correction	-0.028105024	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-117.48569	119.30175	1.81606
y	57.64046	-57.34581	0.29465
z	24.53065	-25.46855	-0.93790
μ [Debye]			5.24901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.2696084	Eh
Final Single Point Energy	-1113.29771412
Nuclear Repulsion	2386.42872952	Eh
Zero point vibrational energy	0.42618128	Eh
Dispersion correction	-0.028105024	Eh


Total enthalpy	-1112.84618557	Eh
Final Gibbs free energy	-1112.92251237	Eh

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