CBD_Ag_Iso2_105

Title:	CBD_Ag_Iso2_105
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280711
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_Iso2_105
O	0.418439	1.053634	-1.211541
O	-1.066175	-2.235930	1.874507
C	1.870808	-1.691475	-0.623532
C	1.128834	-1.160623	0.616281
C	3.251912	-2.191571	-0.193270
C	4.112264	-1.089533	0.419584
C	1.991766	-0.220934	1.433991
C	-0.271732	-0.638526	0.346025
C	3.355482	-0.187085	1.372521
C	1.066730	-2.757466	-1.349957
C	-0.607503	0.381502	-0.539510
C	-1.356412	-1.251964	0.990002
C	4.180612	0.531327	2.405300
C	0.677810	-2.432272	-2.761073
C	-2.964786	0.124793	-0.166489
C	-1.909140	0.766655	-0.799906
C	-2.669539	-0.884009	0.736463
C	-4.386197	0.549515	-0.408286
C	0.733330	-3.900117	-0.766023
C	-4.849071	1.609658	0.597787
C	-6.278011	2.093256	0.366104
C	-7.350530	1.030461	0.584955
C	-8.761384	1.585790	0.442273
H	2.018553	-0.862688	-1.326769
H	0.981173	-2.022923	1.270778
H	3.768817	-2.635325	-1.044170
H	3.119503	-2.993799	0.536466
H	4.592936	-0.487663	-0.358582
H	4.941685	-1.530785	0.977396
H	1.499077	0.295097	2.256168
H	4.600875	-0.208928	3.090130
H	3.595638	1.237860	2.992797
H	5.026611	1.053492	1.956612
H	0.049674	-1.537321	-2.788428
H	1.560542	-2.222882	-3.371008
H	0.127511	-3.247716	-3.226097
H	-2.106446	1.571291	-1.500915
H	-3.475075	-1.398093	1.249833
H	-4.483753	0.946039	-1.421879
H	-5.033458	-0.326864	-0.351044
H	0.165483	-4.654982	-1.293902
H	1.005756	-4.131303	0.257007
H	-4.164200	2.461019	0.548407
H	-4.758041	1.204699	1.610748
H	-6.472557	2.932694	1.039450
H	-6.366466	2.495830	-0.648814
H	0.031424	1.588384	-1.907548
H	-1.873817	-2.620444	2.217067
H	-7.225625	0.596367	1.582326
H	-7.216715	0.209232	-0.124584
H	-8.920810	2.003023	-0.553881
H	-9.512671	0.812124	0.600640
H	-8.946243	2.381587	1.166178
Ag	2.318841	1.561009	0.004061

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	Ag54	2.312281
O1	C11	1.398551
O1	H47	0.959252
O2	C12	1.354539
O2	H48	0.957854
C3	C4	1.539307
C3	C5	1.530578
C3	C10	1.520056
C3	H24	1.096932
C4	C8	1.518950
C4	C7	1.515360
C4	H25	1.092580
C5	C6	1.526527
C5	H27	1.092528
C5	H26	1.090018
C6	C9	1.514998
C6	H28	1.094913
C6	H29	1.092610
C7	Ag54	2.308029
C7	C9	1.365520
C7	H30	1.088580
C8	C12	1.402691
C8	C11	1.391895
C9	Ag54	2.450131
C9	C13	1.504522
C10	C14	1.499419
C10	C19	1.325815
C11	C16	1.382175
C12	C17	1.387074
C13	H31	1.092516
C13	H33	1.090730
C13	H32	1.089282
C14	H34	1.093728
C14	H35	1.093197
C14	H36	1.088129
C15	C18	1.503085
C15	C16	1.388378
C15	C17	1.385704
C16	H37	1.085257
C17	H38	1.084767
C18	C20	1.533081
C18	H39	1.092758
C18	H40	1.090992
C19	H42	1.083630
C19	H41	1.082094
C20	C21	1.526242
C20	H44	1.094700
C20	H43	1.093756
C21	C22	1.525689
C21	H46	1.095422
C21	H45	1.093572
C22	C23	1.522911
C22	H49	1.094892
C22	H50	1.093512
C23	H51	1.091706
C23	H53	1.091560
C23	H52	1.089987

Total SCF energy

	Value	Units
Total Energy	-1115.65072638	Eh
Nuclear Repulsion	2356.60037475	Eh
Electronic Energy	-3472.25110113	Eh
One Electron Energy	-6239.72544637	Eh
Two Electron Energy	2767.47434524	Eh
Potential Energy	-2136.21716272	Eh
Kinetic Energy	1020.56643634	Eh
Virial Ratio	2.09316815
Dispersion correction	-0.029195797	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-196.58101	198.62386	2.04285
y	-109.36455	110.31113	0.94658
z	7.16288	-7.09209	0.07079
μ [Debye]			5.72568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65072638	Eh
Final Single Point Energy	-1115.68612353
Nuclear Repulsion	2356.60037475	Eh
Zero point vibrational energy	0.47161898	Eh
Dispersion correction	-0.029195797	Eh


Total enthalpy	-1115.18704607	Eh
Final Gibbs free energy	-1115.26818118	Eh

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