CBD_Ag_Iso2_126

Title:	CBD_Ag_Iso2_126
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280677
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_Iso2_126
O	0.061555	1.304655	-0.763124
O	-0.742841	-1.911243	2.635012
C	1.305027	-1.596576	-0.668633
C	1.054698	-1.036741	0.744382
C	2.688274	-2.250377	-0.699095
C	3.810974	-1.262761	-0.390969
C	2.228706	-0.223755	1.251223
C	-0.294548	-0.363488	0.926181
C	3.498121	-0.326615	0.758723
C	0.195028	-2.542620	-1.098064
C	-0.774555	0.712266	0.187518
C	-1.189877	-0.884372	1.873536
C	4.681157	0.261419	1.479154
C	-0.651882	-2.082553	-2.247433
C	-2.927176	0.669431	1.249285
C	-2.049275	1.228177	0.332594
C	-2.473779	-0.385307	2.027793
C	-4.342294	1.166285	1.377383
C	-0.012194	-3.698718	-0.482941
C	-5.375868	0.151970	0.868428
C	-5.203071	-0.259158	-0.593172
C	-5.305065	0.876627	-1.611478
C	-6.635137	1.620062	-1.584719
H	1.313454	-0.762832	-1.381201
H	1.024183	-1.904051	1.408328
H	2.859382	-2.714560	-1.670246
H	2.709765	-3.058811	0.035450
H	4.077772	-0.682875	-1.280515
H	4.723554	-1.804447	-0.131251
H	2.080467	0.304822	2.191192
H	5.213423	-0.545549	1.988186
H	4.393127	0.997992	2.228148
H	5.392992	0.714181	0.787761
H	-0.038398	-1.887628	-3.130868
H	-1.406367	-2.820736	-2.512058
H	-1.162945	-1.148164	-1.998258
H	-2.363801	2.069471	-0.275790
H	-3.131552	-0.832400	2.765362
H	-4.550770	1.387618	2.426207
H	-4.445102	2.108952	0.837049
H	-0.805220	-4.365735	-0.794813
H	0.592130	-4.028527	0.353855
H	-6.370912	0.572864	1.025830
H	-5.330539	-0.744949	1.491511
H	-4.238231	-0.761995	-0.713871
H	-5.963334	-1.009138	-0.827466
H	-0.462077	1.894951	-1.308603
H	-1.444018	-2.230094	3.204341
H	-5.147682	0.456207	-2.607638
H	-4.487858	1.589594	-1.461234
H	-6.788352	2.151169	-0.643718
H	-6.690087	2.357460	-2.385590
H	-7.471469	0.930081	-1.712641
Ag	2.284445	1.575530	-0.193971

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	Ag54	2.310530
O1	C11	1.397757
O1	H47	0.959264
O2	C12	1.354308
O2	H48	0.957836
C3	C4	1.540354
C3	C5	1.530280
C3	C10	1.520364
C3	H24	1.096792
C4	C8	1.518810
C4	C7	1.515298
C4	H25	1.092695
C5	C6	1.526690
C5	H27	1.092513
C5	H26	1.089898
C6	C9	1.515268
C6	H28	1.094870
C6	H29	1.092556
C7	Ag54	2.308488
C7	C9	1.365486
C7	H30	1.088536
C8	C12	1.403715
C8	C11	1.390423
C9	Ag54	2.449243
C9	C13	1.504785
C10	C14	1.499989
C10	C19	1.325851
C11	C16	1.382795
C12	C17	1.386097
C13	H31	1.092528
C13	H33	1.090746
C13	H32	1.089263
C14	H36	1.093781
C14	H34	1.093076
C14	H35	1.088204
C15	C18	1.505268
C15	C17	1.387125
C15	C16	1.386806
C16	H37	1.084819
C17	H38	1.084696
C18	C20	1.534974
C18	H39	1.092008
C18	H40	1.091399
C19	H42	1.083609
C19	H41	1.082158
C20	C21	1.528123
C20	H44	1.093047
C20	H43	1.091806
C21	C22	1.528842
C21	H45	1.094682
C21	H46	1.093327
C22	C23	1.523976
C22	H50	1.094862
C22	H49	1.092638
C23	H53	1.091737
C23	H51	1.091344
C23	H52	1.090032

Total SCF energy

	Value	Units
Total Energy	-1108.69579019	Eh
Nuclear Repulsion	2417.66325056	Eh
Electronic Energy	-3526.35904075	Eh
One Electron Energy	-6359.41480236	Eh
Two Electron Energy	2833.05576161	Eh
Potential Energy	-2127.40088378	Eh
Kinetic Energy	1018.70509358	Eh
Virial Ratio	2.08833832
DLPNO-CCSD(T) CCSD Energy	-1113.41987874	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.61277296
T1 diagnostic	0.009615090

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-187.62961	189.57751	1.94790
y	-114.68688	115.90132	1.21444
z	13.38532	-13.33579	0.04953
μ [Debye]			5.83598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.69579019	Eh
Final Single Point Energy	-1113.61277296
Nuclear Repulsion	2417.66325056	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.41987874	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.61277296

Report data

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