CBC_Ag_Iso1_120

Title:	CBC_Ag_Iso1_120
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280769
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_Iso1_120
O	2.120233	-0.505201	-1.444389
O	1.180411	-3.300289	2.235269
C	3.403109	-0.050347	-0.925502
C	3.278977	1.426291	-0.503891
C	3.875118	-0.913964	0.210922
C	1.272813	-1.223494	-0.700745
C	4.354038	-0.161679	-2.109926
C	2.389781	1.765747	0.705319
C	1.687110	-1.890273	0.452343
C	-0.994200	-2.087445	-0.433413
C	3.083854	-1.765496	0.850545
C	-2.432786	-2.117846	-0.870591
C	-0.062684	-1.305102	-1.154073
C	-3.177046	-0.851916	-0.426744
C	0.747671	-2.663375	1.135339
C	-0.579644	-2.750383	0.705722
C	-4.663909	-0.854000	-0.758777
C	1.048678	2.382392	0.374949
C	-5.355373	0.476533	-0.467413
C	0.013138	2.589940	1.244433
C	-5.300054	0.903500	0.995100
C	-1.084708	3.572753	0.919318
C	0.051604	2.117207	2.673650
H	4.295953	1.757798	-0.288291
H	2.958862	1.994236	-1.381092
H	4.916818	-0.806173	0.487362
H	4.436544	-1.199369	-2.428616
H	3.986482	0.432526	-2.946135
H	5.346123	0.197187	-1.837519
H	2.914182	2.511803	1.310251
H	2.288735	0.898115	1.359993
H	3.451706	-2.378927	1.660704
H	-2.491887	-2.214733	-1.956692
H	-2.926616	-2.992167	-0.444169
H	-0.290129	-0.952965	-2.155538
H	-2.716369	0.021532	-0.920214
H	-3.037546	-0.725651	0.652048
H	-1.286569	-3.346415	1.271386
H	-4.792465	-1.102595	-1.815488
H	-5.151658	-1.653165	-0.192203
H	1.005822	2.924570	-0.568347
H	-6.398634	0.398934	-0.778631
H	-4.912847	1.256401	-1.095653
H	-5.709949	0.129999	1.647778
H	-4.278584	1.106407	1.326076
H	-5.878000	1.812619	1.159008
H	0.487398	-3.845367	2.611426
H	-1.083465	3.865062	-0.129961
H	-2.071083	3.186902	1.179822
H	-0.935387	4.474563	1.518297
H	0.405662	2.936506	3.305353
H	-0.943820	1.852905	3.030646
H	0.717794	1.270828	2.830313
Ag	-0.459155	0.691701	-0.088161

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	1.456677
O1	C6	1.336814
O2	C15	1.342672
O2	H47	0.958578
C3	C4	1.540657
C3	C7	1.522997
C3	C5	1.503358
C4	C8	1.538860
C4	H25	1.092939
C4	H24	1.091156
C5	C11	1.326772
C5	H26	1.083133
C6	C13	1.412699
C6	C9	1.394937
C7	H28	1.089689
C7	H29	1.089598
C7	H27	1.088656
C8	C18	1.512598
C8	H30	1.094321
C8	H31	1.091601
C9	C11	1.457748
C9	C15	1.395248
C10	C12	1.503855
C10	C13	1.413907
C10	C16	1.381656
C11	H32	1.080727
C12	C14	1.534113
C12	H33	1.092014
C12	H34	1.090936
C13	Ag54	2.297951
C13	H35	1.085663
C14	C17	1.523487
C14	H36	1.103924
C14	H37	1.095078
C15	C16	1.397822
C16	H38	1.083962
C17	C19	1.527525
C17	H40	1.094335
C17	H39	1.093144
C18	Ag54	2.312243
C18	C20	1.367999
C18	H41	1.088853
C19	C21	1.524567
C19	H43	1.094856
C19	H42	1.091454
C20	Ag54	2.366892
C20	C22	1.508936
C20	C23	1.505861
C21	H45	1.092757
C21	H44	1.091928
C21	H46	1.089672
C22	H50	1.092856
C22	H49	1.090724
C22	H48	1.089235
C23	H51	1.093461
C23	H52	1.090032
C23	H53	1.088444

Total SCF energy

	Value	Units
Total Energy	-1115.66749597	Eh
Nuclear Repulsion	2478.91836930	Eh
Electronic Energy	-3594.58586527	Eh
One Electron Energy	-6482.20172094	Eh
Two Electron Energy	2887.61585567	Eh
Potential Energy	-2136.08212338	Eh
Kinetic Energy	1020.41462741	Eh
Virial Ratio	2.09334722
Dispersion correction	-0.030431832	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.08797	-14.19330	-0.10533
y	-35.93480	36.58635	0.65155
z	14.75537	-14.02636	0.72901
μ [Debye]			2.49960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66749597	Eh
Final Single Point Energy	-1115.70876445
Nuclear Repulsion	2478.9183693	Eh
Zero point vibrational energy	0.47036047	Eh
Dispersion correction	-0.030431832	Eh


Total enthalpy	-1115.21105954	Eh
Final Gibbs free energy	-1115.29109918	Eh

Report data

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