CBC_Ag_Iso2_10

Title:	CBC_Ag_Iso2_10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280758
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_10
O	-1.945859	0.058860	1.449077
O	-1.751193	-3.417102	-1.733088
C	-3.209107	0.608028	0.973309
C	-2.940255	2.034994	0.475459
C	-3.821135	-0.233652	-0.110646
C	-1.297019	-0.926183	0.820926
C	-4.117070	0.641578	2.195436
C	-1.937312	2.183680	-0.674594
C	-1.877277	-1.651864	-0.220449
C	0.678440	-2.359494	0.773279
C	-3.214466	-1.276179	-0.660842
C	2.012438	-2.755819	1.348102
C	0.001582	-1.228453	1.289340
C	3.159486	-1.838499	0.908412
C	-1.164811	-2.731386	-0.739403
C	0.094685	-3.084970	-0.243256
C	3.455145	-1.912227	-0.586455
C	-0.525303	2.519913	-0.244354
C	4.389862	-0.816394	-1.090502
C	0.530290	2.739953	-1.079369
C	3.740561	0.561465	-1.092718
C	1.734652	3.515336	-0.610463
C	0.427698	2.538689	-2.566820
H	-3.904116	2.436618	0.157777
H	-2.625740	2.642187	1.327841
H	-4.817290	0.057793	-0.420558
H	-3.646028	1.207764	2.998616
H	-5.068298	1.113289	1.949177
H	-4.314582	-0.369559	2.547856
H	-2.267199	3.013252	-1.306677
H	-1.973160	1.305233	-1.323880
H	-3.693576	-1.866948	-1.428533
H	1.942415	-2.746899	2.437526
H	2.237556	-3.782707	1.055068
H	0.316138	-0.787836	2.230718
H	4.058913	-2.103382	1.468066
H	2.918829	-0.812110	1.209336
H	0.605150	-3.949257	-0.652267
H	3.882075	-2.892928	-0.809661
H	2.519857	-1.858522	-1.157766
H	-0.418558	2.868287	0.781556
H	4.706666	-1.058234	-2.106349
H	5.298513	-0.792374	-0.483776
H	4.390691	1.317900	-1.532707
H	2.819748	0.545962	-1.692668
H	3.503824	0.903738	-0.080106
H	-1.213552	-4.165752	-1.996502
H	2.665964	3.102856	-0.995836
H	1.659211	4.534452	-0.998155
H	1.793985	3.577404	0.475640
H	-0.335463	1.816665	-2.851115
H	0.169725	3.493149	-3.034402
H	1.381749	2.229275	-2.993284
Ag	0.758731	0.560799	-0.011312

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	1.457304
O1	C6	1.336367
O2	C15	1.342185
O2	H47	0.958604
C3	C4	1.535047
C3	C7	1.522865
C3	C5	1.502652
C4	C8	1.533175
C4	H25	1.092775
C4	H24	1.091445
C5	C11	1.325755
C5	H26	1.083195
C6	C13	1.413203
C6	C9	1.395627
C7	H28	1.089949
C7	H27	1.089746
C7	H29	1.088857
C8	C18	1.513912
C8	H30	1.093867
C8	H31	1.092944
C9	C11	1.457107
C9	C15	1.393660
C10	C12	1.505671
C10	C13	1.415524
C10	C16	1.378560
C11	H32	1.080696
C12	C14	1.533141
C12	H33	1.091708
C12	H34	1.091351
C13	Ag54	2.338032
C13	H35	1.085947
C14	C17	1.525607
C14	H37	1.096333
C14	H36	1.091945
C15	C16	1.399112
C16	H38	1.083908
C17	C19	1.525978
C17	H40	1.097289
C17	H39	1.092641
C18	Ag54	2.353971
C18	C20	1.363798
C18	H41	1.088692
C19	C21	1.523185
C19	H43	1.092859
C19	H42	1.091236
C20	Ag54	2.437549
C20	C22	1.507176
C20	C23	1.504507
C21	H45	1.099126
C21	H46	1.094796
C21	H44	1.090162
C22	H49	1.092975
C22	H50	1.089492
C22	H48	1.089034
C23	H52	1.093699
C23	H53	1.089872
C23	H51	1.088374

Total SCF energy

	Value	Units
Total Energy	-1115.66779453	Eh
Nuclear Repulsion	2516.28773992	Eh
Electronic Energy	-3631.95553444	Eh
One Electron Energy	-6557.02358666	Eh
Two Electron Energy	2925.06805222	Eh
Potential Energy	-2136.12460672	Eh
Kinetic Energy	1020.45681219	Eh
Virial Ratio	2.09330231
Dispersion correction	-0.032741577	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.25968	39.70874	0.44906
y	-30.90894	31.43706	0.52811
z	-8.42216	7.82021	-0.60195
μ [Debye]			2.33361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66779453	Eh
Final Single Point Energy	-1115.71208425
Nuclear Repulsion	2516.28773992	Eh
Zero point vibrational energy	0.47079755	Eh
Dispersion correction	-0.032741577	Eh


Total enthalpy	-1115.21422209	Eh
Final Gibbs free energy	-1115.29315698	Eh

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