CBC_Ag_Iso3_1

Title:	CBC_Ag_Iso3_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280752
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
CBC_Ag_Iso3_1
O	1.716243	1.045945	-1.367753
O	3.803797	-1.803466	1.736915
C	2.338344	2.218888	-0.767755
C	1.450165	2.726126	0.383078
C	3.680106	1.842548	-0.193923
C	1.769707	-0.111029	-0.693326
C	2.459925	3.217719	-1.902099
C	-0.026166	2.985654	0.037521
C	2.799608	-0.356983	0.213929
C	0.885225	-2.362853	-0.380937
C	3.864220	0.634527	0.324598
C	0.002777	-3.504459	-0.822228
C	0.799481	-1.093535	-0.999680
C	-1.491729	-3.205886	-0.937240
C	2.814568	-1.596146	0.856524
C	1.858079	-2.575409	0.575644
C	-2.168034	-2.900634	0.393732
C	-0.976262	2.231488	0.938471
C	-3.664130	-2.621415	0.287572
C	-2.288033	1.950719	0.693104
C	-4.004137	-1.462596	-0.640806
C	-3.204046	1.518119	1.807624
C	-2.970572	2.331866	-0.591404
H	1.519365	1.998478	1.195547
H	1.920699	3.631848	0.767674
H	4.457452	2.595437	-0.180728
H	1.485099	3.452810	-2.327768
H	2.908810	4.141164	-1.537058
H	3.089720	2.814433	-2.693327
H	-0.220453	2.749370	-1.009317
H	-0.251775	4.049910	0.145680
H	4.797972	0.343675	0.784655
H	0.369463	-3.832527	-1.798971
H	0.154591	-4.345545	-0.143358
H	0.219464	-0.960752	-1.909363
H	-1.978169	-4.076078	-1.383983
H	-1.648930	-2.388128	-1.645691
H	1.918650	-3.534695	1.076594
H	-1.995797	-3.730188	1.084356
H	-1.683988	-2.032700	0.881428
H	-0.637259	2.102021	1.965457
H	-4.054120	-2.418652	1.287249
H	-4.174256	-3.523760	-0.058245
H	-3.841783	-1.710177	-1.689585
H	-5.044406	-1.156047	-0.534803
H	-3.381479	-0.586847	-0.414669
H	3.773977	-2.696622	2.084297
H	-3.850546	0.693161	1.507182
H	-2.659108	1.234494	2.706904
H	-3.861929	2.352918	2.061576
H	-3.440328	3.309822	-0.455659
H	-2.289487	2.411175	-1.436284
H	-3.766194	1.632311	-0.844252
Ag	-0.825031	0.018147	0.229203

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	1.456984
O1	C6	1.340261
O2	C15	1.340389
O2	H47	0.958797
C3	C4	1.539665
C3	C7	1.516305
C3	C5	1.507063
C4	C8	1.538284
C4	H24	1.092871
C4	H25	1.090710
C5	C11	1.327432
C5	H26	1.082258
C6	C13	1.414394
C6	C9	1.394382
C7	H28	1.089726
C7	H27	1.089379
C7	H29	1.088725
C8	C18	1.511013
C8	H31	1.093270
C8	H30	1.090618
C9	C11	1.459020
C9	C15	1.395950
C10	C12	1.508879
C10	C13	1.414695
C10	C16	1.380823
C11	H32	1.080805
C12	C14	1.528372
C12	H33	1.093670
C12	H34	1.091484
C13	Ag54	2.320567
C13	H35	1.087002
C14	C17	1.523829
C14	H37	1.093317
C14	H36	1.092446
C15	C16	1.397398
C16	H38	1.083905
C17	C19	1.525627
C17	H40	1.107004
C17	H39	1.093063
C18	Ag54	2.329122
C18	C20	1.363737
C18	H41	1.089213
C19	C21	1.523270
C19	H43	1.092723
C19	H42	1.092044
C20	C22	1.506113
C20	C23	1.503693
C21	H46	1.098079
C21	H44	1.089767
C21	H45	1.089664
C22	H50	1.092790
C22	H48	1.090313
C22	H49	1.089085
C23	H51	1.093387
C23	H53	1.089185
C23	H52	1.088113

Total SCF energy

	Value	Units
Total Energy	-1115.66455810	Eh
Nuclear Repulsion	2495.73953844	Eh
Electronic Energy	-3611.40409654	Eh
One Electron Energy	-6515.95298246	Eh
Two Electron Energy	2904.54888592	Eh
Potential Energy	-2136.08874580	Eh
Kinetic Energy	1020.42418770	Eh
Virial Ratio	2.09333410
Dispersion correction	-0.032731975	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	35.83701	-36.67582	-0.83881
y	0.33265	-0.28964	0.04301
z	-16.47422	17.01916	0.54493
μ [Debye]			2.54484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.6645581	Eh
Nuclear Repulsion	2495.73953844	Eh
Zero point vibrational energy	0.47094895	Eh
Dispersion correction	-0.032731975	Eh

Report data

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