CBC_Ag_Iso3_44

Title:	CBC_Ag_Iso3_44
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280723
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_Iso3_44
O	1.522229	0.871312	-1.421472
O	4.081142	-1.625414	1.630428
C	2.191639	2.105421	-1.030556
C	1.460332	2.715193	0.180347
C	3.609625	1.801241	-0.619465
C	1.693538	-0.207960	-0.644579
C	2.130924	2.987950	-2.262065
C	-0.052263	2.947325	0.019476
C	2.845322	-0.352421	0.123747
C	0.874717	-2.396678	0.064333
C	3.894147	0.651750	-0.019727
C	-0.087744	-3.555246	-0.025355
C	0.700292	-1.214644	-0.694708
C	-1.584588	-3.216534	0.014715
C	2.970021	-1.513097	0.890271
C	1.987089	-2.505339	0.877089
C	-2.238734	-3.031361	-1.352939
C	-0.870569	2.257402	1.087381
C	-3.689316	-2.560989	-1.282204
C	-2.205708	1.981603	1.038774
C	-3.831839	-1.102295	-0.868100
C	-2.962967	1.600679	2.283542
C	-3.056633	2.323915	-0.152168
H	1.648459	2.065031	1.038407
H	1.968672	3.651809	0.412662
H	4.363004	2.559343	-0.789879
H	2.601158	3.948718	-2.053885
H	2.657507	2.515673	-3.089687
H	1.101442	3.167338	-2.569557
H	-0.381596	2.638596	-0.973544
H	-0.271821	4.016569	0.081078
H	4.890311	0.416211	0.327101
H	0.127394	-4.097771	-0.951582
H	0.150836	-4.244671	0.784105
H	0.011933	-1.191165	-1.534734
H	-1.736654	-2.330307	0.648877
H	-2.111434	-4.020634	0.532536
H	2.122174	-3.391071	1.487106
H	-1.668538	-2.328920	-1.969106
H	-2.190826	-3.987610	-1.879189
H	-0.391590	2.177239	2.062309
H	-4.247955	-3.199251	-0.592371
H	-4.153199	-2.693582	-2.261003
H	-3.424179	-0.920994	0.132961
H	-3.315494	-0.446465	-1.574674
H	-4.876992	-0.793349	-0.839713
H	4.110914	-2.471195	2.081201
H	-3.639456	0.763758	2.105848
H	-2.302602	1.355863	3.114359
H	-3.587400	2.444748	2.586571
H	-2.504564	2.335616	-1.089850
H	-3.900755	1.643423	-0.247671
H	-3.469085	3.325554	-0.002940
Ag	-0.824224	0.016881	0.502340

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	1.457378
O1	C6	1.340797
O2	C15	1.339790
O2	H47	0.958868
C3	C4	1.540428
C3	C7	1.516298
C3	C5	1.507384
C4	C8	1.538736
C4	H24	1.092872
C4	H25	1.090701
C5	C11	1.327391
C5	H26	1.082284
C6	C13	1.415084
C6	C9	1.392049
C7	H27	1.089740
C7	H29	1.089295
C7	H28	1.088712
C8	C18	1.511965
C8	H31	1.093290
C8	H30	1.090808
C9	C11	1.459102
C9	C15	1.396523
C10	C12	1.508859
C10	C13	1.415546
C10	C16	1.381937
C11	H32	1.080792
C12	C14	1.535211
C12	H33	1.094767
C12	H34	1.089703
C13	Ag54	2.296460
C13	H35	1.086293
C14	C17	1.527309
C14	H36	1.100311
C14	H37	1.091917
C15	C16	1.396737
C16	H38	1.083923
C17	C19	1.526578
C17	H39	1.094627
C17	H40	1.092541
C18	Ag54	2.316108
C18	C20	1.364193
C18	H41	1.089189
C19	C21	1.523018
C19	H42	1.093309
C19	H43	1.091245
C20	C22	1.505985
C20	C23	1.503195
C21	H44	1.095984
C21	H45	1.093605
C21	H46	1.090229
C22	H50	1.092793
C22	H48	1.090710
C22	H49	1.089162
C23	H53	1.093465
C23	H52	1.088454
C23	H51	1.088193

Total SCF energy

	Value	Units
Total Energy	-1108.70102462	Eh
Nuclear Repulsion	2492.78995502	Eh
Electronic Energy	-3601.49097964	Eh
One Electron Energy	-6507.53298495	Eh
Two Electron Energy	2906.04200531	Eh
Potential Energy	-2127.31326733	Eh
Kinetic Energy	1018.61224271	Eh
Virial Ratio	2.08844267
DLPNO-CCSD(T) CCSD Energy	-1113.43502073	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63005568
T1 diagnostic	0.010124021

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	35.48621	-36.37952	-0.89331
y	0.64611	-0.56534	0.08078
z	-35.68413	36.49026	0.80613
μ [Debye]			3.06534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70102462	Eh
Nuclear Repulsion	2492.78995502	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43502073	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63005568

Report data

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