CBG_Ag_1

Title:	CBG_Ag_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280660
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

56
CBG_Ag_1
O	0.512546	1.830686	-2.318874
O	-1.693147	3.198243	1.647995
C	-3.187677	-1.850384	-0.964380
C	-3.632072	-0.383887	-1.096830
C	-3.230080	-2.436768	0.445748
C	-2.564211	0.635722	-0.795644
C	-2.352691	-1.755237	1.491415
C	-0.506173	2.507363	-0.236923
C	0.721366	3.250296	0.236601
C	-1.426118	0.714751	-1.625465
C	-2.682386	1.522141	0.251922
C	-0.462212	1.705249	-1.389500
C	-1.650100	2.418311	0.550026
C	2.730527	1.676657	0.484488
C	3.404332	0.590699	1.285811
C	1.602685	2.236778	0.928136
C	3.408682	-0.782900	0.597302
C	-2.256463	-2.548111	2.787064
C	3.436847	2.070278	-0.784299
C	2.115094	-1.552410	0.678485
C	1.633147	-2.433031	-0.248818
C	0.631440	-3.489797	0.138226
C	2.245215	-2.617570	-1.610948
H	-3.835160	-2.457301	-1.599092
H	-2.179897	-1.960398	-1.381852
H	-3.970742	-0.214910	-2.121451
H	-4.496484	-0.204266	-0.454610
H	-2.943590	-3.490867	0.380902
H	-4.264706	-2.434669	0.802326
H	-2.728080	-0.753588	1.705786
H	-1.342240	-1.610426	1.078288
H	0.427511	4.030451	0.935603
H	1.237170	3.758734	-0.579678
H	-1.389058	0.173225	-2.563314
H	-3.559326	1.492383	0.888676
H	2.933792	0.504169	2.267462
H	4.442881	0.880136	1.462657
H	1.212117	1.902344	1.886623
H	4.151635	-1.410166	1.099994
H	3.754006	-0.690277	-0.432107
H	-3.242883	-2.683048	3.233227
H	-1.841819	-3.543293	2.613655
H	-1.628423	-2.044640	3.522705
H	3.331821	1.310421	-1.562395
H	4.505793	2.184103	-0.597791
H	3.085832	3.017997	-1.189352
H	1.695529	-1.630839	1.681372
H	1.099310	2.556869	-2.099956
H	-2.524136	3.086415	2.112071
H	1.138574	-4.457916	0.134532
H	-0.187422	-3.564532	-0.578561
H	0.221874	-3.331260	1.134140
H	2.804278	-1.751840	-1.957803
H	1.482060	-2.858018	-2.351049
H	2.931743	-3.467569	-1.577646
Ag	0.337113	-0.389569	-0.305724

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	C12	1.352636
O1	H48	0.958936
O2	C13	1.347473
O2	H49	0.958340
C3	C4	1.538065
C3	C5	1.527778
C3	H25	1.096361
C3	H24	1.091074
C4	C6	1.506865
C4	H26	1.092291
C4	H27	1.091750
C5	C7	1.525685
C5	H29	1.094351
C5	H28	1.094261
C6	C10	1.410711
C6	C11	1.377352
C7	C18	1.522043
C7	H31	1.101206
C7	H30	1.090950
C8	C9	1.510969
C8	C12	1.404903
C8	C13	1.391326
C9	C16	1.510683
C9	H33	1.091272
C9	H32	1.087932
C10	C12	1.402099
C10	H34	1.083598
C11	C13	1.399143
C11	H35	1.084142
C14	C15	1.508455
C14	C19	1.504542
C14	C16	1.335135
C15	C17	1.536502
C15	H37	1.092535
C15	H36	1.092032
C16	H38	1.087698
C17	C20	1.507351
C17	H39	1.094596
C17	H40	1.089730
C18	H42	1.091965
C18	H41	1.091006
C18	H43	1.090452
C19	H44	1.092633
C19	H45	1.091049
C19	H46	1.088784
C20	Ag56	2.341385
C20	C21	1.366623
C20	H47	1.089940
C21	Ag56	2.420471
C21	C22	1.506643
C21	C23	1.504686
C22	H50	1.092910
C22	H51	1.090827
C22	H52	1.088450
C23	H55	1.093128
C23	H54	1.089940
C23	H53	1.087358

Total SCF energy

	Value	Units
Total Energy	-1116.87613415	Eh
Nuclear Repulsion	2592.21996956	Eh
Electronic Energy	-3709.09610372	Eh
One Electron Energy	-6709.81668933	Eh
Two Electron Energy	3000.72058561	Eh
Potential Energy	-2138.59376268	Eh
Kinetic Energy	1021.71762853	Eh
Virial Ratio	2.09313582
Dispersion correction	-0.035878632	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.48640	22.88489	0.39849
y	8.35325	-8.89386	-0.54060
z	23.62036	-23.36887	0.25149
μ [Debye]			1.82283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1116.87613415	Eh
Final Single Point Energy	-1116.92191482
Nuclear Repulsion	2592.21996956	Eh
Zero point vibrational energy	0.49277525	Eh
Dispersion correction	-0.035878632	Eh


Total enthalpy	-1116.40045101	Eh
Final Gibbs free energy	-1116.48292113	Eh

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