CBG_Ag_7

Title:	CBG_Ag_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280638
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_7
O	0.469527	1.407685	-2.280538
O	-1.791634	2.967131	1.604659
C	-4.269606	-1.363399	-0.117253
C	-3.932283	-0.391327	-1.255629
C	-3.149663	-2.326097	0.289912
C	-2.798145	0.552663	-0.954313
C	-2.060317	-1.781905	1.221006
C	-0.604780	2.193424	-0.256522
C	0.617961	2.946629	0.220078
C	-1.654504	0.564378	-1.743461
C	-2.870175	1.405999	0.139436
C	-0.589256	1.404960	-1.419597
C	-1.785626	2.191506	0.496716
C	2.699561	1.497061	0.617853
C	3.421897	0.500229	1.492243
C	1.508146	1.996062	0.986599
C	3.644234	-0.864754	0.818133
C	-2.558451	-1.286663	2.571771
C	3.431958	1.906230	-0.631885
C	2.410551	-1.722131	0.679021
C	1.953029	-2.334098	-0.449629
C	0.964538	-3.467580	-0.368307
C	2.544689	-2.121895	-1.816205
H	-4.622358	-0.807648	0.754864
H	-5.124777	-1.956056	-0.446319
H	-3.691624	-0.960769	-2.155489
H	-4.825287	0.192940	-1.490515
H	-2.680788	-2.727898	-0.614169
H	-3.604245	-3.183379	0.793341
H	-1.523829	-0.959744	0.718016
H	-1.332703	-2.580081	1.385690
H	0.302260	3.757559	0.873654
H	1.146977	3.418688	-0.608996
H	-1.590607	-0.029589	-2.645939
H	-3.765888	1.428978	0.750004
H	2.881379	0.363781	2.431498
H	4.400055	0.913423	1.749857
H	1.111523	1.706359	1.958633
H	4.345386	-1.434949	1.432816
H	4.137005	-0.730130	-0.143967
H	-3.108434	-2.071150	3.093717
H	-1.728589	-0.983013	3.211084
H	-3.222868	-0.428492	2.470388
H	3.384235	1.135095	-1.403608
H	4.488131	2.061611	-0.408285
H	3.056518	2.833463	-1.059278
H	1.988880	-2.069738	1.621765
H	1.038510	2.161098	-2.114867
H	-2.647124	2.930885	2.034712
H	1.473278	-4.392480	-0.650633
H	0.137682	-3.340534	-1.068287
H	0.566027	-3.598819	0.635810
H	1.762672	-2.077547	-2.574451
H	3.178461	-2.976193	-2.066261
H	3.147953	-1.221404	-1.895044
Ag	0.598557	-0.317042	0.086084

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	1.364642
O1	H48	0.958551
O2	C13	1.352467
O2	H49	0.958187
C3	C4	1.534474
C3	C5	1.531941
C3	H24	1.092649
C3	H25	1.091258
C4	C6	1.506047
C4	H27	1.092701
C4	H26	1.091755
C5	C7	1.532891
C5	H28	1.094829
C5	H29	1.093169
C6	C10	1.389535
C6	C11	1.389121
C7	C18	1.522488
C7	H30	1.103072
C7	H31	1.092533
C8	C9	1.513130
C8	C12	1.405226
C8	C13	1.400631
C9	C16	1.511146
C9	H33	1.090899
C9	H32	1.088318
C10	C12	1.395070
C10	H34	1.082287
C11	C13	1.385971
C11	H35	1.084262
C14	C15	1.509967
C14	C19	1.505214
C14	C16	1.343296
C15	C17	1.538518
C15	H37	1.092652
C15	H36	1.092235
C16	H38	1.089077
C17	C20	1.508781
C17	H39	1.092965
C17	H40	1.089304
C18	H41	1.091022
C18	H42	1.090686
C18	H43	1.090039
C19	H44	1.092009
C19	H45	1.090707
C19	H46	1.087833
C20	Ag56	2.368369
C20	C21	1.362968
C20	H47	1.089680
C21	C22	1.506157
C21	C23	1.504201
C22	H50	1.092687
C22	H51	1.090781
C22	H52	1.088249
C23	H54	1.092712
C23	H53	1.090163
C23	H55	1.086751

Total SCF energy

	Value	Units
Total Energy	-1109.86725776	Eh
Nuclear Repulsion	2572.79265509	Eh
Electronic Energy	-3682.65991285	Eh
One Electron Energy	-6668.58905778	Eh
Two Electron Energy	2985.92914493	Eh
Potential Energy	-2129.74047078	Eh
Kinetic Energy	1019.87321301	Eh
Virial Ratio	2.08824042
DLPNO-CCSD(T) CCSD Energy	-1114.64677633	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1114.84031712
T1 diagnostic	0.009390686

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.87619	40.61639	0.74020
y	7.49167	-7.99112	-0.49944
z	-0.60958	0.92712	0.31754
μ [Debye]			2.40892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1109.86725776	Eh
Final Single Point Energy	-1114.84031712
Nuclear Repulsion	2572.79265509	Eh
DLPNO-CCSD(T) CCSD Energy	-1114.64677633	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1114.84031712

Report data

Creative Commons License

This HTML file

Creative Commons License