CBG_Ag_42

Title:	CBG_Ag_42
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280644
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_42
O	0.055368	1.808407	-2.651830
O	-0.912659	2.860851	1.815327
C	-3.408672	-1.688360	-0.108748
C	-3.852088	-0.287379	-0.544099
C	-4.545891	-2.702489	-0.103990
C	-2.695835	0.671761	-0.516653
C	-4.104214	-4.121330	0.249422
C	-0.367368	2.283656	-0.386060
C	0.856831	3.180787	-0.305999
C	-1.871925	0.810440	-1.626650
C	-2.379917	1.357769	0.650086
C	-0.736319	1.614731	-1.571255
C	-1.243166	2.154741	0.711703
C	2.994838	1.789427	-0.039899
C	3.902389	1.006251	0.881316
C	1.950671	2.471045	0.461829
C	3.763797	-0.521466	0.727645
C	-3.566333	-4.272702	1.667802
C	3.363870	1.757394	-1.495965
C	2.455544	-1.085621	1.223563
C	1.675304	-2.039902	0.635824
C	0.603583	-2.750976	1.423762
C	1.971691	-2.648556	-0.708717
H	-2.614905	-2.034675	-0.781435
H	-2.961548	-1.618357	0.887626
H	-4.275585	-0.332060	-1.549521
H	-4.644441	0.067298	0.118198
H	-5.017671	-2.710115	-1.090614
H	-5.317648	-2.375738	0.600546
H	-3.347860	-4.452319	-0.469689
H	-4.954956	-4.792979	0.118178
H	0.589078	4.101857	0.210579
H	1.173757	3.446551	-1.310220
H	-2.119250	0.299881	-2.550948
H	-3.023409	1.274144	1.518867
H	3.707445	1.284094	1.919219
H	4.940874	1.272195	0.672348
H	1.834451	2.496911	1.543174
H	4.551217	-0.994949	1.320965
H	3.954028	-0.814511	-0.304319
H	-3.325635	-5.312906	1.886988
H	-2.657197	-3.689214	1.827878
H	-4.302395	-3.942678	2.403776
H	3.514189	0.735539	-1.849785
H	4.315262	2.275510	-1.635732
H	2.622302	2.223767	-2.137742
H	2.229129	-0.852664	2.263827
H	-0.332011	1.397100	-3.426127
H	-1.597343	2.784109	2.481829
H	-0.322438	-2.844656	0.854754
H	0.389221	-2.259607	2.371911
H	0.941310	-3.767407	1.640584
H	1.050662	-2.851266	-1.255569
H	2.467168	-3.611230	-0.559869
H	2.618144	-2.035430	-1.332148
Ag	0.773987	0.188723	0.261563

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	1.353485
O1	H48	0.958526
O2	C13	1.351226
O2	H49	0.958596
C3	C4	1.532611
C3	C5	1.523728
C3	H24	1.096589
C3	H25	1.094341
C4	C6	1.502539
C4	H27	1.091905
C4	H26	1.091888
C5	C7	1.527445
C5	H29	1.094873
C5	H28	1.093646
C6	C11	1.389853
C6	C10	1.389299
C7	C18	1.524477
C7	H30	1.094872
C7	H31	1.091833
C8	C9	1.519841
C8	C13	1.410222
C8	C12	1.410061
C9	C16	1.513202
C9	H32	1.089456
C9	H33	1.086063
C10	C12	1.392679
C10	H34	1.084512
C11	C13	1.389663
C11	H35	1.084369
C14	C15	1.511837
C14	C19	1.502444
C14	C16	1.344105
C15	C17	1.541668
C15	H37	1.092174
C15	H36	1.091990
C16	H38	1.087880
C17	C20	1.508553
C17	H39	1.093730
C17	H40	1.089501
C18	H42	1.092067
C18	H43	1.091953
C18	H41	1.089955
C19	H45	1.092303
C19	H44	1.091775
C19	H46	1.085958
C20	Ag56	2.318843
C20	C21	1.365600
C20	H47	1.089808
C21	Ag56	2.432943
C21	C22	1.508330
C21	C23	1.505356
C22	H52	1.092796
C22	H50	1.090899
C22	H51	1.089211
C23	H54	1.092884
C23	H53	1.090153
C23	H55	1.087424

Total SCF energy

	Value	Units
Total Energy	-1109.88110463	Eh
Nuclear Repulsion	2483.78680291	Eh
Electronic Energy	-3593.66790754	Eh
One Electron Energy	-6491.23391857	Eh
Two Electron Energy	2897.56601103	Eh
Potential Energy	-2129.68407133	Eh
Kinetic Energy	1019.80296670	Eh
Virial Ratio	2.08832896
DLPNO-CCSD(T) CCSD Energy	-1114.65281204	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1114.84667747
T1 diagnostic	0.009525820

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-60.60033	61.08833	0.48800
y	-35.68361	35.08934	-0.59427
z	-10.26805	10.27033	0.00229
μ [Debye]			1.95456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1109.88110463	Eh
Nuclear Repulsion	2483.78680291	Eh
DLPNO-CCSD(T) CCSD Energy	-1114.65281204	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1114.84667747

Report data

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