CBC_Ag_Iso1_105

Title:	CBC_Ag_Iso1_105
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280749
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
CBC_Ag_Iso1_105
O	1.690512	-0.438477	-1.429490
O	1.668016	-4.016676	1.724601
C	3.029215	-0.016955	-1.045692
C	2.942776	0.924569	0.170280
C	3.836190	-1.228000	-0.652864
C	1.060941	-1.324885	-0.642100
C	3.593359	0.662254	-2.278671
C	2.022391	2.148982	0.021192
C	1.788989	-2.231530	0.128593
C	-1.048404	-2.318173	0.082368
C	3.238123	-2.248192	-0.049676
C	-2.545921	-2.479265	-0.005552
C	-0.350136	-1.352662	-0.686818
C	-3.382357	-1.192617	0.014678
C	1.067237	-3.131424	0.919963
C	-0.328561	-3.158422	0.905497
C	-3.717502	-0.621992	-1.361850
C	0.956339	2.220726	1.091247
C	-4.400793	0.741917	-1.313697
C	-0.188224	2.961886	1.050299
C	-3.468759	1.870139	-0.890517
C	-0.992462	3.213935	2.298567
C	-0.558847	3.812172	-0.132786
H	2.629592	0.326928	1.029912
H	3.963096	1.238824	0.393762
H	4.898708	-1.227016	-0.857824
H	4.602125	1.021777	-2.077020
H	3.633982	-0.039632	-3.110006
H	2.978704	1.509922	-2.578466
H	1.569549	2.168319	-0.970898
H	2.614105	3.065680	0.090252
H	3.810786	-3.123405	0.235142
H	-2.768754	-3.031609	-0.924218
H	-2.853978	-3.128781	0.812998
H	-0.827575	-0.858339	-1.528077
H	-2.873822	-0.442885	0.639500
H	-4.321412	-1.392777	0.534563
H	-0.828108	-3.883913	1.533052
H	-2.819794	-0.545605	-1.983479
H	-4.365982	-1.337171	-1.873215
H	1.242430	1.820107	2.062796
H	-5.259982	0.698647	-0.639092
H	-4.801911	0.972218	-2.302100
H	-2.613139	1.940693	-1.568742
H	-3.975762	2.835174	-0.902667
H	-3.093082	1.727261	0.129257
H	2.620386	-3.907035	1.722910
H	-0.689961	2.573620	3.126011
H	-0.846937	4.252696	2.605055
H	-2.061854	3.089978	2.123502
H	-0.155152	4.815880	0.025891
H	-0.157576	3.444824	-1.075219
H	-1.638524	3.914249	-0.226012
Ag	-0.585522	0.599311	0.499486

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	1.455028
O1	C6	1.342409
O2	C15	1.338674
O2	H47	0.958662
C3	C4	1.540301
C3	C7	1.516516
C3	C5	1.507366
C4	C8	1.539001
C4	H24	1.092807
C4	H25	1.090758
C5	C11	1.327521
C5	H26	1.082106
C6	C13	1.412059
C6	C9	1.395001
C7	H27	1.089738
C7	H29	1.089137
C7	H28	1.088766
C8	C18	1.512161
C8	H31	1.093266
C8	H30	1.090726
C9	C11	1.460153
C9	C15	1.398929
C10	C12	1.508721
C10	C13	1.418251
C10	C16	1.379034
C11	H32	1.084003
C12	C14	1.534763
C12	H33	1.094845
C12	H34	1.089401
C13	Ag54	2.296284
C13	H35	1.086287
C14	C17	1.527339
C14	H36	1.100504
C14	H37	1.091865
C15	C16	1.396134
C16	H38	1.081531
C17	C19	1.526255
C17	H39	1.094595
C17	H40	1.092475
C18	Ag54	2.314412
C18	C20	1.364192
C18	H41	1.089152
C19	C21	1.523369
C19	H42	1.093238
C19	H43	1.091272
C20	Ag54	2.458252
C20	C22	1.506154
C20	C23	1.503342
C21	H46	1.096123
C21	H44	1.094099
C21	H45	1.090180
C22	H49	1.092766
C22	H50	1.090694
C22	H48	1.089116
C23	H51	1.093425
C23	H53	1.088491
C23	H52	1.088183

Total SCF energy

	Value	Units
Total Energy	-1108.69772706	Eh
Nuclear Repulsion	2494.42248736	Eh
Electronic Energy	-3603.12021441	Eh
One Electron Energy	-6510.44706787	Eh
Two Electron Energy	2907.32685346	Eh
Potential Energy	-2127.30615203	Eh
Kinetic Energy	1018.60842497	Eh
Virial Ratio	2.08844351
DLPNO-CCSD(T) CCSD Energy	-1113.43281352	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62790522
T1 diagnostic	0.010125929

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	27.80845	-27.48351	0.32494
y	-24.09565	25.33209	1.23644
z	-35.94787	36.39920	0.45133
μ [Debye]			3.44606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.69772706	Eh
Nuclear Repulsion	2494.42248736	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43281352	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62790522

Report data

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