CBC_Ag_Iso1_10

Title:	CBC_Ag_Iso1_10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280746
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_10
O	1.993462	-0.277102	-1.211941
O	0.781414	-4.079671	1.287700
C	3.109802	0.013691	-0.325894
C	2.640590	0.907318	0.837364
C	3.631822	-1.272692	0.265349
C	1.070739	-1.160029	-0.795249
C	4.141870	0.685436	-1.211211
C	2.168301	2.335073	0.543720
C	1.412761	-2.179930	0.095221
C	-1.200041	-2.011474	-0.977333
C	2.808638	-2.286123	0.504064
C	-2.584103	-1.926716	-1.565913
C	-0.222583	-1.064585	-1.339698
C	-3.456552	-0.774406	-1.045815
C	0.423688	-3.100522	0.441267
C	-0.870851	-3.006211	-0.077330
C	-3.847954	-0.836749	0.432837
C	0.919854	2.511501	-0.281528
C	-2.822138	-0.286156	1.423206
C	-0.210241	3.182494	0.089188
C	-3.311164	-0.273000	2.866126
C	-1.212653	3.623379	-0.950370
C	-0.426290	3.772169	1.457588
H	1.863552	0.366750	1.390475
H	3.484711	0.973827	1.527331
H	4.682779	-1.319286	0.520780
H	4.495093	-0.011880	-1.968923
H	3.720422	1.552485	-1.718108
H	4.994318	1.011302	-0.615003
H	2.961447	2.878617	0.022815
H	2.051377	2.839554	1.502018
H	3.148323	-3.204808	0.960925
H	-2.494462	-1.827458	-2.649994
H	-3.105365	-2.868112	-1.384160
H	-0.378108	-0.409221	-2.191975
H	-4.367823	-0.768032	-1.645765
H	-2.967002	0.186274	-1.261667
H	-1.615069	-3.739460	0.212336
H	-4.774992	-0.275539	0.571176
H	-4.082295	-1.870004	0.705844
H	1.025198	2.276019	-1.338279
H	-2.606861	0.765146	1.136070
H	-1.898874	-0.878634	1.376757
H	-4.221886	0.318489	2.964276
H	-3.533937	-1.286194	3.202248
H	-2.563328	0.143657	3.540385
H	0.063838	-4.702298	1.414841
H	-1.044438	3.152191	-1.918346
H	-2.240967	3.438742	-0.635868
H	-1.121008	4.703842	-1.087000
H	-0.172910	4.835029	1.432293
H	-1.475266	3.707662	1.747391
H	0.173116	3.303015	2.233743
Ag	-0.656118	0.798073	0.089405

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	1.454598
O1	C6	1.343358
O2	C15	1.342814
O2	H47	0.958512
C3	C4	1.540097
C3	C7	1.516638
C3	C5	1.508925
C4	C8	1.532243
C4	H24	1.096327
C4	H25	1.092254
C5	C11	1.327275
C5	H26	1.082556
C6	C13	1.406491
C6	C9	1.396465
C7	H29	1.090101
C7	H28	1.089191
C7	H27	1.088643
C8	C18	1.506911
C8	H30	1.093555
C8	H31	1.089269
C9	C11	1.458390
C9	C15	1.394813
C10	C12	1.506399
C10	C13	1.408308
C10	C16	1.381258
C11	H32	1.080782
C12	C14	1.536062
C12	H33	1.092300
C12	H34	1.091318
C13	Ag54	2.387422
C13	H35	1.086308
C14	C17	1.530847
C14	H37	1.099617
C14	H36	1.091052
C15	C16	1.397737
C16	H38	1.084168
C17	C19	1.528490
C17	H40	1.094104
C17	H39	1.092471
C18	Ag54	2.357353
C18	C20	1.365568
C18	H41	1.087783
C19	C21	1.523594
C19	H42	1.110868
C19	H43	1.098000
C20	Ag54	2.425751
C20	C22	1.509931
C20	C23	1.505627
C21	H45	1.090490
C21	H44	1.090370
C21	H46	1.089719
C22	H50	1.092917
C22	H49	1.091069
C22	H48	1.089629
C23	H51	1.092938
C23	H52	1.090182
C23	H53	1.087111

Total SCF energy

	Value	Units
Total Energy	-1108.70272350	Eh
Nuclear Repulsion	2526.37552346	Eh
Electronic Energy	-3635.07824695	Eh
One Electron Energy	-6574.54382679	Eh
Two Electron Energy	2939.46557984	Eh
Potential Energy	-2127.34680874	Eh
Kinetic Energy	1018.64408524	Eh
Virial Ratio	2.08841031
DLPNO-CCSD(T) CCSD Energy	-1113.43957946	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63451973
T1 diagnostic	0.009911145

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	30.92015	-31.80032	-0.88017
y	-40.92395	41.75599	0.83204
z	3.76558	-3.33199	0.43359
μ [Debye]			3.26993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.7027235	Eh
Final Single Point Energy	-1113.63451973
Nuclear Repulsion	2526.37552346	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43957946	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63451973

Report data

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