CBD_Ag_Iso4_12

Title:	CBD_Ag_Iso4_12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280697
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_Iso4_12
O	-0.391544	0.885244	-2.796904
O	-1.448071	1.620821	1.835715
C	-2.191912	-1.025371	0.265760
C	-2.264944	0.255452	-0.599445
C	-3.556294	-1.732171	0.189876
C	-4.642506	-0.865187	0.812667
C	-3.506053	1.055259	-0.260339
C	-0.998195	1.075043	-0.461052
C	-4.568138	0.575625	0.385964
C	-1.087275	-2.018399	-0.035356
C	-0.083974	1.203800	-1.514922
C	-0.610370	1.602140	0.780797
C	-5.755621	1.426977	0.712984
C	-0.706372	-2.892082	1.128134
C	1.625918	2.049941	-0.009350
C	1.237388	1.617041	-1.286687
C	0.680039	2.074205	1.003223
C	3.042995	2.476927	0.269391
C	-0.557805	-2.229183	-1.261517
C	3.839635	1.386963	1.004515
C	4.277380	0.220315	0.118316
C	4.528367	-1.076001	0.884589
C	3.237976	-1.792857	1.262626
H	-2.049334	-0.716041	1.305407
H	-2.359745	-0.071252	-1.640581
H	-3.524888	-2.698928	0.692250
H	-3.787637	-1.931510	-0.860054
H	-4.590775	-0.913482	1.905789
H	-5.626943	-1.259654	0.550340
H	-3.505276	2.090509	-0.589010
H	-5.605306	2.465581	0.424190
H	-5.970180	1.392930	1.783412
H	-6.644418	1.051675	0.201564
H	0.055623	-3.622438	0.861975
H	-0.346718	-2.289784	1.964595
H	-1.580867	-3.434007	1.491968
H	1.897053	1.727201	-2.138194
H	0.924534	2.450566	1.988141
H	3.546598	2.741852	-0.662190
H	3.021570	3.377212	0.884334
H	0.064956	-3.099539	-1.442509
H	-0.894677	-1.683419	-2.134549
H	3.235942	1.025783	1.842162
H	4.729219	1.836245	1.448481
H	3.518953	0.022934	-0.660730
H	5.168950	0.510412	-0.440477
H	-1.339326	0.902945	-2.935453
H	-2.362389	1.507974	1.545430
H	5.097291	-0.855989	1.790920
H	5.147986	-1.747767	0.289076
H	2.741287	-2.186545	0.353620
H	3.407726	-2.669550	1.887062
H	2.549957	-1.141015	1.810704
Ag	1.276841	-0.829586	-0.605962

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	1.356302
O1	H47	0.958019
O2	C12	1.347199
O2	H48	0.965907
C3	C4	1.547392
C3	C5	1.538461
C3	C10	1.515585
C3	H24	1.094020
C4	C8	1.515102
C4	C7	1.514938
C4	H25	1.095302
C5	C6	1.522953
C5	H27	1.093439
C5	H26	1.089947
C6	C9	1.504508
C6	H28	1.095411
C6	H29	1.092491
C7	C9	1.332584
C7	H30	1.086171
C8	C12	1.403719
C8	C11	1.401078
C9	C13	1.497284
C10	C14	1.504034
C10	C19	1.352124
C11	C16	1.403160
C12	C17	1.391932
C13	H32	1.092250
C13	H33	1.091953
C13	H31	1.088437
C14	H35	1.091687
C14	H36	1.091238
C14	H34	1.088530
C15	C18	1.506028
C15	C16	1.403548
C15	C17	1.385850
C16	H37	1.082755
C17	H38	1.082353
C18	C20	1.537226
C18	H39	1.091625
C18	H40	1.090471
C19	Ag54	2.398864
C19	H41	1.085407
C19	H42	1.083294
C20	C21	1.529064
C20	H43	1.093869
C20	H44	1.091018
C21	C22	1.526632
C21	H45	1.105026
C21	H46	1.091468
C22	C23	1.523779
C22	H49	1.092481
C22	H50	1.090795
C23	H51	1.108144
C23	H53	1.094832
C23	H52	1.089645

Total SCF energy

	Value	Units
Total Energy	-1115.66306602	Eh
Nuclear Repulsion	2537.95670946	Eh
Electronic Energy	-3653.61977548	Eh
One Electron Energy	-6599.76560087	Eh
Two Electron Energy	2946.14582540	Eh
Potential Energy	-2136.24581436	Eh
Kinetic Energy	1020.58274834	Eh
Virial Ratio	2.09316277
Dispersion correction	-0.033872003	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-88.39900	88.13405	-0.26494
y	46.52860	-47.52985	-1.00125
z	48.19931	-48.08331	0.11600
μ [Debye]			2.64903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66306602	Eh
Final Single Point Energy	-1115.70466465
Nuclear Repulsion	2537.95670946	Eh
Zero point vibrational energy	0.47202274	Eh
Dispersion correction	-0.033872003	Eh


Total enthalpy	-1115.20592775	Eh
Final Gibbs free energy	-1115.28456482	Eh

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