CBC_Ag_Iso3_20

Title:	CBC_Ag_Iso3_20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280724
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_20
O	1.666324	1.191517	-1.164065
O	3.568546	-2.309892	1.469036
C	2.209050	2.240675	-0.317132
C	1.246473	2.527037	0.849635
C	3.522334	1.776914	0.262182
C	1.683674	-0.067969	-0.694563
C	2.397158	3.428903	-1.240986
C	-0.117263	3.155442	0.549135
C	2.679063	-0.480345	0.195864
C	0.764943	-2.321013	-0.786333
C	3.712764	0.492401	0.536213
C	-0.241515	-3.298719	-1.333982
C	0.719040	-0.964878	-1.186208
C	-1.640328	-3.125568	-0.726711
C	2.671519	-1.816884	0.603719
C	1.722049	-2.720554	0.119563
C	-1.690540	-3.397767	0.774709
C	-1.069199	2.387439	-0.329453
C	-2.965467	-2.914906	1.461909
C	-2.371011	2.094109	-0.054617
C	-3.069272	-1.395671	1.535167
C	-3.309527	1.688860	-1.164228
C	-3.043052	2.395134	1.257461
H	1.110645	1.597356	1.413921
H	1.777390	3.197939	1.528698
H	4.282430	2.521600	0.460226
H	3.140582	3.197548	-2.001913
H	1.466287	3.686806	-1.743898
H	2.737978	4.295636	-0.674419
H	0.033011	4.124562	0.064075
H	-0.588390	3.380386	1.505224
H	4.659249	0.162411	0.948839
H	-0.303514	-3.179974	-2.417605
H	0.109712	-4.314440	-1.146447
H	0.147565	-0.670411	-2.063078
H	-2.336895	-3.791032	-1.240928
H	-1.993235	-2.110511	-0.954649
H	1.775076	-3.746027	0.459706
H	-1.571349	-4.471100	0.937807
H	-0.832684	-2.927787	1.269968
H	-0.748113	2.261261	-1.360975
H	-2.993284	-3.315164	2.476400
H	-3.844261	-3.314451	0.949865
H	-3.923168	-1.066370	2.126764
H	-2.176843	-0.972186	2.022789
H	-3.202548	-0.952626	0.540125
H	4.161147	-1.628863	1.790807
H	-3.970598	2.530756	-1.384917
H	-2.783592	1.431654	-2.083194
H	-3.956128	0.858600	-0.876608
H	-3.585515	3.340054	1.172282
H	-3.781466	1.630599	1.498769
H	-2.352116	2.479818	2.092586
Ag	-0.991143	0.035528	0.102626

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	1.453472
O1	C6	1.344261
O2	C15	1.340331
O2	H47	0.958391
C3	C4	1.539449
C3	C7	1.516831
C3	C5	1.508441
C4	C8	1.531329
C4	H24	1.095981
C4	H25	1.092295
C5	C11	1.327151
C5	H26	1.082370
C6	C13	1.405944
C6	C9	1.397753
C7	H29	1.090130
C7	H28	1.089016
C7	H27	1.088675
C8	C18	1.505964
C8	H30	1.094102
C8	H31	1.089342
C9	C11	1.459661
C9	C15	1.397404
C10	C12	1.506249
C10	C13	1.414606
C10	C16	1.377074
C11	H32	1.083968
C12	C14	1.534743
C12	H33	1.091871
C12	H34	1.090972
C13	Ag54	2.363606
C13	H35	1.087288
C14	C17	1.526721
C14	H37	1.098563
C14	H36	1.092001
C15	C16	1.397326
C16	H38	1.081713
C17	C19	1.526708
C17	H40	1.096394
C17	H39	1.092177
C18	Ag54	2.392545
C18	C20	1.362458
C18	H41	1.087683
C19	C21	1.524538
C19	H43	1.092751
C19	H42	1.090950
C20	C22	1.508733
C20	C23	1.504594
C21	H45	1.101610
C21	H46	1.097342
C21	H44	1.089754
C22	H48	1.092935
C22	H50	1.090940
C22	H49	1.089615
C23	H51	1.092884
C23	H52	1.089953
C23	H53	1.087197

Total SCF energy

	Value	Units
Total Energy	-1108.70203971	Eh
Nuclear Repulsion	2518.13533667	Eh
Electronic Energy	-3626.83737638	Eh
One Electron Energy	-6557.87036461	Eh
Two Electron Energy	2931.03298823	Eh
Potential Energy	-2127.37275032	Eh
Kinetic Energy	1018.67071061	Eh
Virial Ratio	2.08838119
DLPNO-CCSD(T) CCSD Energy	-1113.43765882	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63249552
T1 diagnostic	0.009974468

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	47.34359	-48.24590	-0.90231
y	0.39966	0.59187	0.99153
z	0.45917	0.02370	0.48286
μ [Debye]			3.62191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70203971	Eh
Nuclear Repulsion	2518.13533667	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43765882	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63249552

Report data

Creative Commons License

This HTML file

Creative Commons License