CBD_Ag_Iso1_12

Title:	CBD_Ag_Iso1_12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280721
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_Iso1_12
O	-1.163934	1.662289	1.885176
O	-0.594269	0.734703	-2.741833
C	-2.199849	-0.991917	0.182381
C	-2.279196	0.393814	-0.511371
C	-3.615683	-1.567508	0.326434
C	-4.453817	-0.679616	1.235452
C	-3.391439	1.233674	0.076339
C	-0.933184	1.083917	-0.433480
C	-4.359614	0.778194	0.871284
C	-1.289600	-1.992261	-0.498852
C	-0.429866	1.610354	0.761572
C	-0.072463	1.102086	-1.545282
C	-5.421599	1.673317	1.431145
C	-1.612717	-2.402526	-1.905541
C	1.759103	1.968685	-0.198413
C	0.891063	2.062490	0.868307
C	1.275009	1.463614	-1.420748
C	3.192441	2.424606	-0.091348
C	-0.323837	-2.636343	0.210967
C	4.261499	1.365699	-0.399012
C	4.523782	0.332331	0.695702
C	3.441217	-0.723783	0.915684
C	3.835132	-1.793116	1.926723
H	-1.808140	-0.835650	1.192653
H	-2.508026	0.243386	-1.567966
H	-3.572118	-2.582323	0.725616
H	-4.088498	-1.625779	-0.657031
H	-4.155823	-0.808987	2.281688
H	-5.500666	-0.987767	1.190203
H	-3.383749	2.282849	-0.204547
H	-5.463318	1.587028	2.519320
H	-6.403469	1.379459	1.054337
H	-5.252760	2.717403	1.173845
H	-0.866004	-3.084237	-2.308140
H	-2.574645	-2.918957	-1.911945
H	-1.703663	-1.544937	-2.570197
H	1.216216	2.460983	1.820232
H	1.901987	1.492671	-2.305746
H	3.327003	3.257360	-0.786139
H	3.362718	2.831460	0.906999
H	0.180257	-3.502434	-0.204889
H	-0.230331	-2.477048	1.280650
H	5.197537	1.894835	-0.583624
H	4.024568	0.856005	-1.339207
H	5.454797	-0.188366	0.458193
H	4.700644	0.846417	1.645154
H	-2.101760	1.526355	1.686535
H	0.031199	0.908008	-3.447313
H	3.256518	-1.219334	-0.062219
H	2.523799	-0.230130	1.265351
H	4.038613	-1.342362	2.898486
H	3.045971	-2.533213	2.062719
H	4.735686	-2.318187	1.607453
Ag	1.093396	-0.950108	-0.484327

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	1.343145
O1	H47	0.968222
O2	C12	1.356092
O2	H48	0.958617
C3	C4	1.551721
C3	C5	1.535136
C3	C10	1.514371
C3	H24	1.094762
C4	C8	1.514615
C4	C7	1.512565
C4	H25	1.091506
C5	C6	1.522214
C5	H27	1.092773
C5	H26	1.091372
C6	C9	1.505557
C6	H28	1.095512
C6	H29	1.092198
C7	C9	1.332953
C7	H30	1.086151
C8	C12	1.406156
C8	C11	1.399505
C9	C13	1.497498
C10	C14	1.500499
C10	C19	1.360655
C11	C16	1.400240
C12	C17	1.400676
C13	H31	1.092388
C13	H32	1.091973
C13	H33	1.088497
C14	H35	1.091809
C14	H36	1.088806
C14	H34	1.088300
C15	C18	1.507907
C15	C17	1.408384
C15	C16	1.378472
C16	H37	1.081981
C17	H38	1.084973
C18	C20	1.535847
C18	H39	1.092850
C18	H40	1.091431
C19	Ag54	2.309842
C19	H42	1.085514
C19	H41	1.084970
C20	C21	1.528084
C20	H44	1.095395
C20	H43	1.090978
C21	C22	1.528305
C21	H46	1.094086
C21	H45	1.092852
C22	C23	1.523431
C22	H49	1.111746
C22	H50	1.098916
C23	H52	1.090419
C23	H51	1.090370
C23	H53	1.090243

Total SCF energy

	Value	Units
Total Energy	-1115.67125076	Eh
Nuclear Repulsion	2522.70609835	Eh
Electronic Energy	-3638.37734910	Eh
One Electron Energy	-6569.79365592	Eh
Two Electron Energy	2931.41630682	Eh
Potential Energy	-2136.24349073	Eh
Kinetic Energy	1020.57223997	Eh
Virial Ratio	2.09318205
Dispersion correction	-0.033617357	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-74.50244	74.73761	0.23517
y	57.96345	-58.74652	-0.78307
z	36.74477	-37.42131	-0.67654
μ [Debye]			2.69744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.67125076	Eh
Final Single Point Energy	-1115.71367349
Nuclear Repulsion	2522.70609835	Eh
Zero point vibrational energy	0.47264722	Eh
Dispersion correction	-0.033617357	Eh


Total enthalpy	-1115.21446779	Eh
Final Gibbs free energy	-1115.29229121	Eh

Report data

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