CBD_Ag_Iso3_33

Title:	CBD_Ag_Iso3_33
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280698
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
CBD_Ag_Iso3_33
O	1.509169	2.475845	1.083087
O	-0.291481	-1.253741	-1.236646
C	-1.739909	1.488068	-0.929281
C	-0.808149	1.225564	0.272173
C	-3.041963	2.093499	-0.395589
C	-3.784786	1.133556	0.530498
C	-1.522601	0.454241	1.364787
C	0.559005	0.661620	-0.070763
C	-2.879405	0.411162	1.506553
C	-1.085375	2.340474	-1.993239
C	1.702875	1.354978	0.342754
C	0.800889	-0.494903	-0.809037
C	-3.533361	-0.117399	2.753640
C	-0.650145	3.727355	-1.614843
C	3.184297	-0.215409	-0.733184
C	2.984011	0.932426	0.013996
C	2.066414	-0.935770	-1.137854
C	4.568289	-0.706032	-1.063286
C	-0.918332	1.860400	-3.218862
C	4.985080	-1.925699	-0.227866
C	5.010247	-1.693730	1.280944
C	6.047390	-0.677936	1.749243
C	6.066321	-0.516499	3.263299
H	-1.986953	0.532616	-1.405927
H	-0.605974	2.200011	0.723384
H	-3.687509	2.378102	-1.226671
H	-2.812958	3.010386	0.152984
H	-4.366036	0.405245	-0.044160
H	-4.528169	1.678667	1.117083
H	-0.905344	0.093027	2.185279
H	-4.418683	-0.712191	2.525286
H	-3.874821	0.729656	3.353100
H	-2.853559	-0.709162	3.365307
H	-1.492435	4.331524	-1.271291
H	0.084867	3.711775	-0.807021
H	-0.201502	4.236516	-2.465162
H	3.836756	1.511836	0.350241
H	2.188375	-1.847423	-1.713897
H	4.609051	-0.972373	-2.121478
H	5.282093	0.106446	-0.923136
H	-0.463147	2.452065	-4.002689
H	-1.237064	0.858886	-3.483285
H	5.974733	-2.245277	-0.563923
H	4.306919	-2.754184	-0.451173
H	4.017077	-1.382052	1.623329
H	5.209089	-2.649445	1.773569
H	2.351103	2.884460	1.287854
H	0.008653	-1.885659	-1.892931
H	5.857424	0.295572	1.287638
H	7.036566	-0.986675	1.398505
H	6.814103	0.211001	3.579172
H	5.096037	-0.179244	3.635053
H	6.295940	-1.462486	3.756861
Ag	-1.985980	-1.554205	0.317507

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	1.357187
O1	H47	0.957992
O2	Ag54	2.318835
O2	C12	1.397124
O2	H48	0.959224
C3	C4	1.542912
C3	C5	1.531900
C3	C10	1.512289
C3	H24	1.095952
C4	C8	1.518140
C4	C7	1.516307
C4	H25	1.092709
C5	C6	1.526733
C5	H27	1.092729
C5	H26	1.090149
C6	C9	1.514679
C6	H28	1.094770
C6	H29	1.092633
C7	Ag54	2.312006
C7	C9	1.364870
C7	H30	1.088434
C8	C11	1.400064
C8	C12	1.393234
C9	C13	1.504082
C10	C14	1.502015
C10	C19	1.326848
C11	C16	1.388503
C12	C17	1.379869
C13	H32	1.092451
C13	H31	1.090742
C13	H33	1.089243
C14	H35	1.092274
C14	H34	1.092017
C14	H36	1.087919
C15	C18	1.505029
C15	C17	1.390086
C15	C16	1.384167
C16	H37	1.084413
C17	H38	1.085270
C18	C20	1.535978
C18	H39	1.091957
C18	H40	1.090541
C19	H42	1.083762
C19	H41	1.082426
C20	C21	1.526745
C20	H44	1.093689
C20	H43	1.092922
C21	C22	1.525387
C21	H45	1.095791
C21	H46	1.093439
C22	C23	1.522756
C22	H49	1.094022
C22	H50	1.093986
C23	H52	1.092425
C23	H53	1.091430
C23	H51	1.090050

Total SCF energy

	Value	Units
Total Energy	-1115.65141566	Eh
Nuclear Repulsion	2406.62175348	Eh
Electronic Energy	-3522.27316913	Eh
One Electron Energy	-6339.49169703	Eh
Two Electron Energy	2817.21852790	Eh
Potential Energy	-2136.22327856	Eh
Kinetic Energy	1020.57186290	Eh
Virial Ratio	2.09316302
Dispersion correction	-0.030541476	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	169.41053	-171.05562	-1.64508
y	114.63846	-115.52734	-0.88888
z	-7.12557	7.37773	0.25216
μ [Debye]			4.79585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65141566	Eh
Final Single Point Energy	-1115.68874363
Nuclear Repulsion	2406.62175348	Eh
Zero point vibrational energy	0.47219594	Eh
Dispersion correction	-0.030541476	Eh


Total enthalpy	-1115.18941449	Eh
Final Gibbs free energy	-1115.26934565	Eh

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