CBD_Ag_Iso1_46

Title:	CBD_Ag_Iso1_46
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280682
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
CBD_Ag_Iso1_46
O	-1.414560	1.796975	1.682956
O	-0.454657	0.504578	-2.787189
C	-2.393527	-0.909815	0.126521
C	-2.353842	0.399759	-0.706606
C	-3.834710	-1.437589	0.162860
C	-4.736451	-0.444935	0.884302
C	-3.483195	1.325126	-0.312866
C	-0.992019	1.044082	-0.557570
C	-4.545457	0.971448	0.410544
C	-1.441223	-1.991942	-0.338417
C	-0.570664	1.609556	0.655441
C	-0.033726	0.931782	-1.572616
C	-5.622043	1.945096	0.778480
C	-1.606013	-2.531949	-1.727569
C	1.726014	1.726082	-0.087895
C	0.764642	1.949516	0.882600
C	1.323317	1.201111	-1.328417
C	3.177450	2.031032	0.177630
C	-0.581382	-2.576341	0.541218
C	3.813755	1.128457	1.244671
C	3.853108	-0.361886	0.917718
C	4.558111	-0.749434	-0.381562
C	6.021921	-0.328623	-0.424842
H	-2.114553	-0.657970	1.154316
H	-2.485610	0.150421	-1.760974
H	-3.870144	-2.408771	0.659499
H	-4.198140	-1.581977	-0.857485
H	-4.567474	-0.486987	1.965845
H	-5.782444	-0.725538	0.742173
H	-3.403722	2.344361	-0.679632
H	-5.780815	1.953447	1.859195
H	-6.570496	1.652596	0.323206
H	-5.384087	2.957421	0.456950
H	-0.850060	-3.278295	-1.963642
H	-2.584902	-3.008817	-1.808510
H	-1.571996	-1.742357	-2.476950
H	1.025003	2.377428	1.841784
H	2.039131	1.124092	-2.139687
H	3.739857	1.963848	-0.754972
H	3.259165	3.066840	0.511230
H	-0.065029	-3.493453	0.276743
H	-0.610614	-2.312056	1.593659
H	3.291655	1.267840	2.193839
H	4.833973	1.476965	1.413470
H	4.322866	-0.886878	1.752922
H	2.816754	-0.767350	0.917070
H	-2.333599	1.715591	1.389210
H	0.250591	0.576288	-3.432452
H	4.032288	-0.319993	-1.240475
H	4.492819	-1.833860	-0.500723
H	6.506548	-0.701829	-1.326231
H	6.135196	0.756224	-0.419630
H	6.569003	-0.723430	0.433015
Ag	0.982526	-1.027494	-0.148373

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	C11	1.342786
O1	H47	0.968268
O2	C12	1.354575
O2	H48	0.958583
C3	C4	1.552630
C3	C5	1.535212
C3	C10	1.514612
C3	H24	1.094356
C4	C8	1.513911
C4	C7	1.512208
C4	H25	1.091432
C5	C6	1.522819
C5	H27	1.092718
C5	H26	1.091375
C6	C9	1.505678
C6	H28	1.095471
C6	H29	1.092264
C7	C9	1.332971
C7	H30	1.086128
C8	C11	1.403102
C8	C12	1.400448
C9	C13	1.497466
C10	C14	1.499502
C10	C19	1.361839
C11	C16	1.396501
C12	C17	1.404897
C13	H31	1.092348
C13	H32	1.091968
C13	H33	1.088488
C14	H35	1.091869
C14	H36	1.089121
C14	H34	1.088222
C15	C18	1.506707
C15	C17	1.405935
C15	C16	1.384204
C16	H37	1.082095
C17	H38	1.084657
C18	C20	1.535611
C18	H40	1.091267
C18	H39	1.091129
C19	Ag54	2.306571
C19	H42	1.085511
C19	H41	1.085201
C20	C21	1.526293
C20	H43	1.092216
C20	H44	1.091236
C21	C22	1.528186
C21	H46	1.112848
C21	H45	1.092637
C22	C23	1.523711
C22	H49	1.094825
C22	H50	1.092905
C23	H53	1.091371
C23	H52	1.090757
C23	H51	1.089334

Total SCF energy

	Value	Units
Total Energy	-1108.70495975	Eh
Nuclear Repulsion	2494.67410925	Eh
Electronic Energy	-3603.37906900	Eh
One Electron Energy	-6511.34674016	Eh
Two Electron Energy	2907.96767116	Eh
Potential Energy	-2127.40247888	Eh
Kinetic Energy	1018.69751913	Eh
Virial Ratio	2.08835541
DLPNO-CCSD(T) CCSD Energy	-1113.44397791	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63931796
T1 diagnostic	0.009786313

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-64.29402	64.50452	0.21050
y	64.85870	-65.77193	-0.91323
z	6.17699	-6.77602	-0.59903
μ [Debye]			2.82716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70495975	Eh
Final Single Point Energy	-1113.63931796
Nuclear Repulsion	2494.67410925	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44397791	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63931796

Report data

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