CBD_Ag_Iso1_1

Title:	CBD_Ag_Iso1_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280717
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
CBD_Ag_Iso1_1
O	-1.080912	1.416847	1.810829
O	-0.855319	1.036828	-2.908716
C	-2.287068	-0.970597	0.143235
C	-2.346527	0.388932	-0.600461
C	-3.687107	-1.597478	0.094620
C	-4.655102	-0.739376	0.903883
C	-3.460440	1.231815	-0.018275
C	-1.003323	1.081860	-0.569838
C	-4.492026	0.740008	0.668441
C	-1.220204	-1.922192	-0.344587
C	-0.394938	1.417164	0.652463
C	-0.254231	1.296659	-1.725235
C	-5.568222	1.617472	1.229442
C	-1.158255	-2.232499	-1.807226
C	1.712254	1.899857	-0.460126
C	0.969638	1.735317	0.723241
C	1.080128	1.708791	-1.674532
C	3.165068	2.293744	-0.387970
C	-0.436511	-2.582078	0.547004
C	4.022248	1.307855	0.412155
C	4.125206	-0.075427	-0.224602
C	4.673666	-1.150604	0.710129
C	3.675645	-1.585966	1.775222
H	-2.071327	-0.775976	1.197451
H	-2.581437	0.196262	-1.648808
H	-3.666586	-2.613477	0.491548
H	-4.025165	-1.662430	-0.942439
H	-4.537311	-0.940004	1.974340
H	-5.684737	-1.019283	0.669078
H	-3.409368	2.298522	-0.215154
H	-6.529920	1.382597	0.768577
H	-5.358692	2.673145	1.066783
H	-5.683917	1.448833	2.302483
H	-1.038289	-1.332175	-2.409243
H	-0.355668	-2.929094	-2.040094
H	-2.103283	-2.687472	-2.112900
H	1.379128	2.020599	1.684398
H	1.630920	1.849644	-2.597492
H	3.561362	2.392447	-1.400146
H	3.235575	3.281814	0.072186
H	0.192754	-3.403313	0.222486
H	-0.629220	-2.496708	1.613263
H	3.624550	1.232016	1.427764
H	5.026387	1.721959	0.518941
H	3.134859	-0.401709	-0.594279
H	4.741424	-0.008933	-1.124064
H	-2.032231	1.387468	1.637823
H	-0.275095	1.263805	-3.637023
H	5.580070	-0.779401	1.194540
H	4.975552	-2.021858	0.126654
H	2.797818	-2.068413	1.306742
H	4.087263	-2.340021	2.445344
H	3.341369	-0.754510	2.399912
Ag	1.061710	-0.781636	0.569947

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	C11	1.346244
O1	H47	0.967369
O2	C12	1.352570
O2	H48	0.958441
C3	C4	1.550786
C3	C5	1.534748
C3	C10	1.510530
C3	H24	1.093523
C4	C7	1.513339
C4	C8	1.511716
C4	H25	1.091483
C5	C6	1.525864
C5	H27	1.092700
C5	H26	1.090975
C6	C9	1.506852
C6	H28	1.095447
C6	H29	1.092534
C7	C9	1.333275
C7	H30	1.085925
C8	C11	1.405909
C8	C12	1.393635
C9	C13	1.497619
C10	C14	1.496476
C10	C19	1.358145
C11	C16	1.402961
C12	C17	1.397475
C13	H33	1.092356
C13	H31	1.091983
C13	H32	1.088488
C14	H36	1.092481
C14	H34	1.089679
C14	H35	1.087942
C15	C18	1.506991
C15	C16	1.406737
C15	C17	1.382343
C16	H37	1.083001
C17	H38	1.084005
C18	C20	1.531971
C18	H40	1.092244
C18	H39	1.091463
C19	Ag54	2.342389
C19	H42	1.086891
C19	H41	1.084303
C20	C21	1.526279
C20	H43	1.093333
C20	H44	1.091412
C21	C22	1.526609
C21	H45	1.106304
C21	H46	1.092327
C22	C23	1.523158
C22	H49	1.092709
C22	H50	1.091174
C23	H51	1.105807
C23	H53	1.092381
C23	H52	1.089537

Total SCF energy

	Value	Units
Total Energy	-1115.67271848	Eh
Nuclear Repulsion	2530.35526850	Eh
Electronic Energy	-3646.02798698	Eh
One Electron Energy	-6585.07969806	Eh
Two Electron Energy	2939.05171108	Eh
Potential Energy	-2136.25997400	Eh
Kinetic Energy	1020.58725552	Eh
Virial Ratio	2.09316740
Dispersion correction	-0.033291456	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-73.39686	73.75469	0.35783
y	46.45560	-47.12352	-0.66792
z	-29.09088	28.53639	-0.55449
μ [Debye]			2.38660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.67271848	Eh
Nuclear Repulsion	2530.3552685	Eh
Zero point vibrational energy	0.47238141	Eh
Dispersion correction	-0.033291456	Eh

Report data

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