CBC_Ag_Iso2_22

Title:	CBC_Ag_Iso2_22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280756
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
CBC_Ag_Iso2_22
O	-1.980044	-0.015023	1.495273
O	-1.445032	-3.311095	-1.942331
C	-3.197848	0.588816	0.982493
C	-2.886559	2.030152	0.547566
C	-3.781401	-0.207204	-0.149228
C	-1.281116	-0.934362	0.818691
C	-4.157018	0.603617	2.166479
C	-1.913580	2.223467	-0.623551
C	-1.808050	-1.597618	-0.297727
C	0.737298	-2.301503	0.732558
C	-3.144715	-1.212086	-0.735548
C	2.048260	-2.725612	1.343381
C	-0.000992	-1.243843	1.317236
C	3.199672	-1.711522	1.282542
C	-1.038005	-2.610666	-0.872896
C	0.216995	-2.957450	-0.360115
C	3.845310	-1.510003	-0.088437
C	-0.485316	2.536357	-0.234971
C	3.073786	-0.634002	-1.072611
C	0.567616	2.658558	-1.096288
C	3.819993	-0.392966	-2.378559
C	1.822350	3.390657	-0.689426
C	0.440412	2.372221	-2.568631
H	-3.845293	2.478531	0.280826
H	-2.533641	2.575827	1.426052
H	-4.776529	0.080274	-0.465274
H	-3.710529	1.140472	3.002939
H	-5.091141	1.095555	1.896317
H	-4.380005	-0.413734	2.483871
H	-2.259214	3.081311	-1.208162
H	-1.971895	1.374851	-1.308846
H	-3.640885	-1.751544	-1.533851
H	1.859129	-2.963166	2.393149
H	2.370993	-3.655484	0.872318
H	0.274677	-0.848149	2.289248
H	3.969985	-2.062712	1.970737
H	2.870713	-0.746058	1.687437
H	0.754063	-3.768154	-0.833658
H	4.830801	-1.060598	0.057095
H	4.026771	-2.484823	-0.550811
H	-0.351034	2.946802	0.764288
H	2.906455	0.348700	-0.588641
H	2.102132	-1.089220	-1.300163
H	3.251064	0.239712	-3.060232
H	4.781605	0.087948	-2.196040
H	4.011609	-1.336897	-2.889699
H	-2.328833	-3.063184	-2.216180
H	1.817321	4.378536	-1.156848
H	1.890786	3.533350	0.388434
H	2.723212	2.885595	-1.040268
H	0.234100	3.308710	-3.094158
H	1.371938	1.980991	-2.977229
H	-0.364160	1.678608	-2.804904
Ag	0.743308	0.571489	0.044093

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	1.452794
O1	C6	1.338450
O2	C15	1.341627
O2	H47	0.957892
C3	C4	1.537372
C3	C7	1.523827
C3	C5	1.501657
C4	C8	1.534788
C4	H25	1.092726
C4	H24	1.091497
C5	C11	1.326246
C5	H26	1.082963
C6	C13	1.408206
C6	C9	1.401413
C7	H28	1.089760
C7	H27	1.089601
C7	H29	1.088790
C8	C18	1.512889
C8	H30	1.094134
C8	H31	1.092327
C9	C11	1.458422
C9	C15	1.396444
C10	C12	1.507181
C10	C13	1.416180
C10	C16	1.376559
C11	H32	1.083738
C12	C14	1.535523
C12	H33	1.092802
C12	H34	1.091201
C13	Ag54	2.338868
C13	H35	1.085069
C14	C17	1.528739
C14	H37	1.097395
C14	H36	1.091022
C15	C16	1.399367
C16	H38	1.081631
C17	C19	1.526835
C17	H40	1.094071
C17	H39	1.092857
C18	Ag54	2.334117
C18	C20	1.365821
C18	H41	1.088584
C19	C21	1.523294
C19	H42	1.108120
C19	H43	1.096866
C20	Ag54	2.384784
C20	C22	1.508596
C20	C23	1.505312
C21	H45	1.090545
C21	H46	1.090407
C21	H44	1.090248
C22	H48	1.092892
C22	H50	1.090747
C22	H49	1.089416
C23	H51	1.093506
C23	H52	1.089841
C23	H53	1.088237

Total SCF energy

	Value	Units
Total Energy	-1115.66439478	Eh
Nuclear Repulsion	2530.54649893	Eh
Electronic Energy	-3646.21089371	Eh
One Electron Energy	-6585.12307919	Eh
Two Electron Energy	2938.91218547	Eh
Potential Energy	-2136.11099883	Eh
Kinetic Energy	1020.44660405	Eh
Virial Ratio	2.09330992
Dispersion correction	-0.033069014	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.89599	39.64416	-0.25183
y	-32.67543	33.79931	1.12388
z	-15.23694	14.70854	-0.52840
μ [Debye]			3.22091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66439478	Eh
Final Single Point Energy	-1115.7092781
Nuclear Repulsion	2530.54649893	Eh
Zero point vibrational energy	0.47038192	Eh
Dispersion correction	-0.033069014	Eh


Total enthalpy	-1115.21173451	Eh
Final Gibbs free energy	-1115.29105572	Eh

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