CBG_Ag_42

Title:	CBG_Ag_42
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280656
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

56
CBG_Ag_42
O	0.055368	1.808407	-2.651830
O	-0.912659	2.860851	1.815327
C	-3.408672	-1.688360	-0.108748
C	-3.852088	-0.287379	-0.544099
C	-4.545891	-2.702489	-0.103990
C	-2.695835	0.671761	-0.516653
C	-4.104214	-4.121330	0.249422
C	-0.367368	2.283656	-0.386060
C	0.856831	3.180787	-0.305999
C	-1.871925	0.810440	-1.626650
C	-2.379917	1.357769	0.650086
C	-0.736319	1.614731	-1.571255
C	-1.243166	2.154741	0.711703
C	2.994838	1.789427	-0.039899
C	3.902389	1.006251	0.881316
C	1.950671	2.471045	0.461829
C	3.763797	-0.521466	0.727645
C	-3.566333	-4.272702	1.667802
C	3.363870	1.757394	-1.495965
C	2.455544	-1.085621	1.223563
C	1.675304	-2.039902	0.635824
C	0.603583	-2.750976	1.423762
C	1.971691	-2.648556	-0.708717
H	-2.614905	-2.034675	-0.781435
H	-2.961548	-1.618357	0.887626
H	-4.275585	-0.332060	-1.549521
H	-4.644441	0.067298	0.118198
H	-5.017671	-2.710115	-1.090614
H	-5.317648	-2.375738	0.600546
H	-3.347860	-4.452319	-0.469689
H	-4.954956	-4.792979	0.118178
H	0.589078	4.101857	0.210579
H	1.173757	3.446551	-1.310220
H	-2.119250	0.299881	-2.550948
H	-3.023409	1.274144	1.518867
H	3.707445	1.284094	1.919219
H	4.940874	1.272195	0.672348
H	1.834451	2.496911	1.543174
H	4.551217	-0.994949	1.320965
H	3.954028	-0.814511	-0.304319
H	-3.325635	-5.312906	1.886988
H	-2.657197	-3.689214	1.827878
H	-4.302395	-3.942678	2.403776
H	3.514189	0.735539	-1.849785
H	4.315262	2.275510	-1.635732
H	2.622302	2.223767	-2.137742
H	2.229129	-0.852664	2.263827
H	-0.332011	1.397100	-3.426127
H	-1.597343	2.784109	2.481829
H	-0.322438	-2.844656	0.854754
H	0.389221	-2.259607	2.371911
H	0.941310	-3.767407	1.640584
H	1.050662	-2.851266	-1.255569
H	2.467168	-3.611230	-0.559869
H	2.618144	-2.035430	-1.332148
Ag	0.773987	0.188723	0.261563

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	C12	1.353485
O1	H48	0.958526
O2	C13	1.351226
O2	H49	0.958596
C3	C4	1.532611
C3	C5	1.523728
C3	H24	1.096589
C3	H25	1.094341
C4	C6	1.502539
C4	H27	1.091905
C4	H26	1.091888
C5	C7	1.527445
C5	H29	1.094873
C5	H28	1.093646
C6	C11	1.389853
C6	C10	1.389299
C7	C18	1.524477
C7	H30	1.094872
C7	H31	1.091833
C8	C9	1.519841
C8	C13	1.410222
C8	C12	1.410061
C9	C16	1.513202
C9	H32	1.089456
C9	H33	1.086063
C10	C12	1.392679
C10	H34	1.084512
C11	C13	1.389663
C11	H35	1.084369
C14	C15	1.511837
C14	C19	1.502444
C14	C16	1.344105
C15	C17	1.541668
C15	H37	1.092174
C15	H36	1.091990
C16	H38	1.087880
C17	C20	1.508553
C17	H39	1.093730
C17	H40	1.089501
C18	H42	1.092067
C18	H43	1.091953
C18	H41	1.089955
C19	H45	1.092303
C19	H44	1.091775
C19	H46	1.085958
C20	Ag56	2.318843
C20	C21	1.365600
C20	H47	1.089808
C21	Ag56	2.432943
C21	C22	1.508330
C21	C23	1.505356
C22	H52	1.092796
C22	H50	1.090899
C22	H51	1.089211
C23	H54	1.092884
C23	H53	1.090153
C23	H55	1.087424

Total SCF energy

	Value	Units
Total Energy	-1116.88345751	Eh
Nuclear Repulsion	2480.36308130	Eh
Electronic Energy	-3597.24653881	Eh
One Electron Energy	-6486.89383879	Eh
Two Electron Energy	2889.64729998	Eh
Potential Energy	-2138.55944472	Eh
Kinetic Energy	1021.67598721	Eh
Virial Ratio	2.09318754
Dispersion correction	-0.031814344	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-60.60035	61.20273	0.60238
y	-35.68359	35.17204	-0.51155
z	-10.26804	10.26412	-0.00392
μ [Debye]			2.00876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1116.88345751	Eh
Final Single Point Energy	-1116.92522083
Nuclear Repulsion	2480.3630813	Eh
Zero point vibrational energy	0.49265236	Eh
Dispersion correction	-0.031814344	Eh


Total enthalpy	-1116.4035168	Eh
Final Gibbs free energy	-1116.48709588	Eh

Report data

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