CBG_Ag_8

Title:	CBG_Ag_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280636
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

56
CBG_Ag_8
O	-0.026871	1.749223	-2.672071
O	-0.840345	2.869548	1.810818
C	-3.849562	-1.417109	0.270568
C	-4.018768	-0.092342	-0.483394
C	-2.745887	-2.309039	-0.287317
C	-2.775571	0.755416	-0.470247
C	-2.647993	-3.673006	0.395004
C	-0.371186	2.258475	-0.402190
C	0.854888	3.157662	-0.380799
C	-1.974367	0.856461	-1.598752
C	-2.390523	1.413458	0.693055
C	-0.799634	1.600953	-1.572074
C	-1.221017	2.162986	0.722036
C	2.996221	1.770650	-0.160132
C	3.965006	1.045167	0.743822
C	1.987725	2.487275	0.364855
C	3.787872	-0.485465	0.720913
C	-3.842599	-4.584354	0.138415
C	3.265073	1.639601	-1.632263
C	2.525007	-0.973373	1.383844
C	1.689602	-1.972182	0.975639
C	0.702501	-2.581051	1.938196
C	1.848279	-2.719553	-0.321152
H	-3.649254	-1.214394	1.327588
H	-4.804886	-1.943224	0.236725
H	-4.303146	-0.298919	-1.516924
H	-4.841286	0.470604	-0.038110
H	-1.784615	-1.786983	-0.192995
H	-2.902262	-2.455066	-1.361891
H	-2.524977	-3.529907	1.473901
H	-1.740733	-4.176357	0.048285
H	0.596668	4.090756	0.119068
H	1.135241	3.400358	-1.401777
H	-2.269276	0.360099	-2.516328
H	-3.016010	1.364449	1.577641
H	3.860263	1.405283	1.769372
H	4.986201	1.272696	0.430855
H	1.946017	2.587422	1.447297
H	4.620297	-0.933065	1.271525
H	3.870930	-0.860493	-0.298820
H	-3.690004	-5.563777	0.591022
H	-4.764765	-4.177148	0.553672
H	-3.997030	-4.734619	-0.931853
H	2.478353	2.057539	-2.252885
H	3.399273	0.595824	-1.923022
H	4.201309	2.149051	-1.871351
H	2.394862	-0.629813	2.409764
H	-0.448128	1.343941	-3.431686
H	-1.514239	2.826791	2.491254
H	0.587828	-1.989116	2.845156
H	1.060145	-3.572565	2.226988
H	-0.275741	-2.724680	1.480039
H	2.342009	-3.674029	-0.122396
H	2.440732	-2.186414	-1.061190
H	0.875689	-2.953735	-0.755326
Ag	0.770014	0.225032	0.425910

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	1.352457
O1	H48	0.958502
O2	C13	1.352622
O2	H49	0.958621
C3	C4	1.533655
C3	C5	1.524754
C3	H24	1.094764
C3	H25	1.091140
C4	C6	1.504794
C4	H26	1.091663
C4	H27	1.091660
C5	C7	1.528251
C5	H28	1.097945
C5	H29	1.095667
C6	C11	1.390882
C6	C10	1.387682
C7	C18	1.524295
C7	H30	1.095276
C7	H31	1.093936
C8	C9	1.520609
C8	C13	1.412521
C8	C12	1.408734
C9	C16	1.512858
C9	H32	1.089591
C9	H33	1.086230
C10	C12	1.391035
C10	H34	1.084109
C11	C13	1.389380
C11	H35	1.084494
C14	C15	1.510630
C14	C19	1.502207
C14	C16	1.343959
C15	C17	1.541018
C15	H37	1.092043
C15	H36	1.091974
C16	H38	1.087865
C17	C20	1.507435
C17	H39	1.093824
C17	H40	1.089679
C18	H43	1.091743
C18	H42	1.090250
C18	H41	1.089682
C19	H46	1.092355
C19	H45	1.091797
C19	H44	1.085713
C20	Ag56	2.331054
C20	C21	1.364607
C20	H47	1.089717
C21	Ag56	2.444503
C21	C22	1.507185
C21	C23	1.505127
C22	H51	1.092891
C22	H52	1.089722
C22	H50	1.089088
C23	H53	1.092839
C23	H55	1.090541
C23	H54	1.087609

Total SCF energy

	Value	Units
Total Energy	-1109.87937489	Eh
Nuclear Repulsion	2513.93764607	Eh
Electronic Energy	-3623.81702097	Eh
One Electron Energy	-6551.47976600	Eh
Two Electron Energy	2927.66274504	Eh
Potential Energy	-2129.69886972	Eh
Kinetic Energy	1019.81949483	Eh
Virial Ratio	2.08830963
DLPNO-CCSD(T) CCSD Energy	-1114.65361295	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1114.84706767
T1 diagnostic	0.009531471

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-53.85246	54.14871	0.29625
y	-34.22818	33.63214	-0.59604
z	-21.63263	21.79093	0.15830
μ [Debye]			1.73902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1109.87937489	Eh
Final Single Point Energy	-1114.84706767
Nuclear Repulsion	2513.93764607	Eh
DLPNO-CCSD(T) CCSD Energy	-1114.65361295	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1114.84706767

Report data

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