CBD_Ag_Iso4_20

Title:	CBD_Ag_Iso4_20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280666
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_Iso4_20
O	-0.390573	1.065725	-2.827531
O	-1.291352	1.423314	1.885575
C	-2.173984	-1.046131	0.143259
C	-2.211425	0.294268	-0.630320
C	-3.563936	-1.697391	0.032120
C	-4.611364	-0.842425	0.733031
C	-3.418016	1.110136	-0.211039
C	-0.920962	1.071879	-0.463570
C	-4.488006	0.622911	0.415962
C	-1.109672	-2.055780	-0.238261
C	-0.039323	1.293582	-1.535851
C	-0.489957	1.489629	0.803120
C	-5.636272	1.490742	0.828340
C	-0.776161	-3.046369	0.843695
C	1.718826	2.009986	-0.025643
C	1.279659	1.702415	-1.321067
C	0.814037	1.931682	1.019866
C	3.140255	2.446580	0.223906
C	-0.586634	-2.186839	-1.482004
C	4.220905	1.480675	-0.289571
C	4.044273	0.013503	0.088089
C	3.828848	-0.291641	1.564740
C	3.290858	-1.695681	1.796308
H	-2.010839	-0.817878	1.200351
H	-2.334966	0.044517	-1.689423
H	-3.562971	-2.699627	0.460068
H	-3.813718	-1.808634	-1.026552
H	-4.551035	-0.976732	1.818480
H	-5.612051	-1.180257	0.453631
H	-3.382069	2.166777	-0.459854
H	-5.451081	2.541666	0.614008
H	-5.833408	1.385241	1.897476
H	-6.547627	1.187818	0.308771
H	-0.425127	-2.539016	1.743923
H	-1.672566	-3.598715	1.130230
H	-0.025090	-3.766770	0.525000
H	1.912954	1.864532	-2.184209
H	1.097441	2.210533	2.026299
H	3.299790	3.416489	-0.252470
H	3.268287	2.613031	1.293604
H	-0.000288	-3.064440	-1.734189
H	-0.907340	-1.562054	-2.307437
H	5.182037	1.829111	0.094057
H	4.294672	1.550954	-1.377037
H	3.191367	-0.400051	-0.498771
H	4.893805	-0.559632	-0.289784
H	-1.340666	1.117001	-2.938317
H	-2.217068	1.364984	1.616978
H	3.138589	0.430267	2.005432
H	4.777166	-0.167838	2.092405
H	3.183903	-1.923094	2.856028
H	2.287999	-1.806742	1.350337
H	3.930914	-2.457400	1.348660
Ag	1.200907	-0.881741	-0.699444

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	C11	1.357841
O1	H47	0.957904
O2	C12	1.348459
O2	H48	0.965659
C3	C4	1.548062
C3	C5	1.538980
C3	C10	1.515819
C3	H24	1.093691
C4	C8	1.515843
C4	C7	1.515684
C4	H25	1.095143
C5	C6	1.522941
C5	H27	1.093413
C5	H26	1.089779
C6	C9	1.504314
C6	H28	1.095389
C6	H29	1.092506
C7	C9	1.332440
C7	H30	1.086136
C8	C11	1.405783
C8	C12	1.401708
C9	C13	1.497231
C10	C14	1.504369
C10	C19	1.355596
C11	C16	1.397494
C12	C17	1.393840
C13	H32	1.092266
C13	H33	1.091917
C13	H31	1.088428
C14	H34	1.091349
C14	H35	1.091206
C14	H36	1.088417
C15	C18	1.507763
C15	C16	1.401995
C15	C17	1.384870
C16	H37	1.082755
C17	H38	1.082120
C18	C20	1.537672
C18	H39	1.092295
C18	H40	1.090116
C19	Ag54	2.347548
C19	H41	1.085165
C19	H42	1.083766
C20	C21	1.525261
C20	H44	1.092228
C20	H43	1.091949
C21	C22	1.523161
C21	H45	1.114845
C21	H46	1.092235
C22	C23	1.521310
C22	H50	1.092275
C22	H49	1.091704
C23	H52	1.103155
C23	H53	1.090998
C23	H51	1.089111

Total SCF energy

	Value	Units
Total Energy	-1108.69531602	Eh
Nuclear Repulsion	2520.94559990	Eh
Electronic Energy	-3629.64091592	Eh
One Electron Energy	-6563.54379933	Eh
Two Electron Energy	2933.90288341	Eh
Potential Energy	-2127.41492357	Eh
Kinetic Energy	1018.71960755	Eh
Virial Ratio	2.08832235
DLPNO-CCSD(T) CCSD Energy	-1113.43449171	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62950307
T1 diagnostic	0.009738481

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-83.65071	83.39563	-0.25508
y	51.85546	-52.84918	-0.99372
z	50.83218	-50.89600	-0.06383
μ [Debye]			2.61276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.69531602	Eh
Final Single Point Energy	-1113.62950307
Nuclear Repulsion	2520.9455999	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43449171	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62950307

Report data

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