CBG_Ag_50

Title:	CBG_Ag_50
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280643
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_50
O	0.046743	0.043436	2.672956
O	-1.253444	3.340200	-0.460415
C	-4.366588	-1.142659	-0.569960
C	-2.892362	-1.247339	-0.984990
C	-4.607624	-1.408310	0.912064
C	-2.027657	-0.221159	-0.302377
C	-6.082542	-1.398432	1.309753
C	-0.465303	1.734607	1.043482
C	0.595820	2.668355	1.582845
C	-1.250810	-0.576737	0.823479
C	-2.048581	1.099293	-0.703036
C	-0.554020	0.425235	1.527312
C	-1.276394	2.060400	-0.043101
C	2.537264	1.983116	0.103645
C	3.862462	1.289060	-0.073261
C	1.968854	2.081586	1.305934
C	3.825811	0.126121	-1.075007
C	-6.756865	-0.040002	1.156216
C	1.930837	2.555647	-1.148590
C	3.123480	-1.117889	-0.598132
C	2.507234	-2.056772	-1.378543
C	2.268357	-3.453807	-0.860179
C	2.301184	-1.889425	-2.859742
H	-4.739685	-0.152157	-0.841696
H	-4.937260	-1.860200	-1.164975
H	-2.521345	-2.248510	-0.752923
H	-2.814787	-1.120221	-2.066621
H	-4.074723	-0.663558	1.513410
H	-4.175114	-2.380466	1.171288
H	-6.162250	-1.721360	2.349999
H	-6.620364	-2.146206	0.719605
H	0.469083	2.841864	2.654976
H	0.481445	3.645594	1.118301
H	-1.388212	-1.542114	1.297416
H	-2.654774	1.395405	-1.552121
H	4.232985	0.933524	0.890489
H	4.592058	2.015612	-0.440802
H	2.507321	1.668035	2.153741
H	4.858465	-0.177884	-1.274944
H	3.431349	0.465077	-2.032715
H	-6.223718	0.728395	1.720950
H	-6.800484	0.281590	0.114526
H	-7.781322	-0.069114	1.526525
H	1.203372	3.335953	-0.940823
H	1.418589	1.789115	-1.740380
H	2.707453	2.977613	-1.788327
H	3.378071	-1.423535	0.416632
H	0.442440	0.795308	3.117752
H	-1.852093	3.467524	-1.198092
H	2.993597	-4.123254	-1.330015
H	1.280522	-3.829182	-1.129533
H	2.397590	-3.527662	0.218803
H	1.378860	-2.371312	-3.183689
H	3.119272	-2.386844	-3.387249
H	2.284145	-0.850594	-3.180847
Ag	0.838852	-0.856116	-0.185344

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	1.348772
O1	H48	0.959026
O2	C13	1.346316
O2	H49	0.958519
C3	C4	1.535106
C3	C5	1.524816
C3	H25	1.092966
C3	H24	1.092765
C4	C6	1.505563
C4	H26	1.092635
C4	H27	1.091834
C5	C7	1.527625
C5	H28	1.095562
C5	H29	1.095148
C6	C10	1.413322
C6	C11	1.380058
C7	C18	1.524342
C7	H31	1.093935
C7	H30	1.092130
C8	C9	1.512871
C8	C12	1.398720
C8	C13	1.394515
C9	C16	1.518618
C9	H32	1.093450
C9	H33	1.088062
C10	Ag56	2.337191
C10	C12	1.408845
C10	H34	1.084181
C11	C13	1.398397
C11	H35	1.084480
C14	C15	1.506373
C14	C19	1.504539
C14	C16	1.333524
C15	C17	1.535339
C15	H37	1.093286
C15	H36	1.092020
C16	H38	1.086162
C17	C20	1.506068
C17	H39	1.094883
C17	H40	1.089815
C18	H41	1.092522
C18	H42	1.091074
C18	H43	1.089719
C19	H45	1.095529
C19	H46	1.091078
C19	H44	1.086853
C20	Ag56	2.336331
C20	C21	1.367590
C20	H47	1.089946
C21	Ag56	2.376720
C21	C22	1.509129
C21	C23	1.504796
C22	H50	1.093105
C22	H51	1.090539
C22	H52	1.089201
C23	H54	1.093141
C23	H53	1.089880
C23	H55	1.087460

Total SCF energy

	Value	Units
Total Energy	-1109.87228991	Eh
Nuclear Repulsion	2467.55213148	Eh
Electronic Energy	-3577.42442139	Eh
One Electron Energy	-6458.64118897	Eh
Two Electron Energy	2881.21676759	Eh
Potential Energy	-2129.63498494	Eh
Kinetic Energy	1019.76269504	Eh
Virial Ratio	2.08836330
DLPNO-CCSD(T) CCSD Energy	-1114.6466082	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1114.8402721
T1 diagnostic	0.009793430

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-76.84960	78.07726	1.22765
y	48.35202	-48.72081	-0.36879
z	5.52316	-6.61757	-1.09441
μ [Debye]			4.28417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1109.87228991	Eh
Final Single Point Energy	-1114.8402721
Nuclear Repulsion	2467.55213148	Eh
DLPNO-CCSD(T) CCSD Energy	-1114.6466082	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1114.8402721

Report data

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