CBC_Ag_Iso1_107

Title:	CBC_Ag_Iso1_107
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280747
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_107
O	2.019299	-0.355005	-1.416647
O	1.098826	-3.923368	1.619036
C	3.251253	0.008299	-0.736477
C	2.924568	0.974295	0.417652
C	3.884107	-1.234713	-0.163769
C	1.183181	-1.195342	-0.787445
C	4.118003	0.643141	-1.806862
C	2.096348	2.216109	0.038348
C	1.666658	-2.138725	0.118328
C	-1.087005	-2.054775	-0.548376
C	3.115937	-2.224092	0.277585
C	-2.531663	-2.082270	-0.980572
C	-0.184444	-1.136820	-1.130949
C	-3.538772	-1.755651	0.129136
C	0.737407	-2.999842	0.717932
C	-0.618004	-2.947832	0.396032
C	-3.461389	-0.338198	0.692299
C	0.881200	2.392574	0.919011
C	-3.648889	0.792319	-0.324036
C	-0.266450	3.071275	0.628435
C	-4.968040	0.728562	-1.084179
C	-1.233977	3.441371	1.722533
C	-0.520387	3.731572	-0.699441
H	2.402636	0.401647	1.188607
H	3.874180	1.266388	0.867873
H	4.963915	-1.283722	-0.111553
H	5.071287	0.952203	-1.378743
H	4.310495	-0.069344	-2.607285
H	3.633326	1.518139	-2.237992
H	1.806495	2.172357	-1.011829
H	2.708167	3.116106	0.140946
H	3.568355	-3.120293	0.686456
H	-2.669631	-1.405201	-1.825859
H	-2.749168	-3.083742	-1.356719
H	-0.462117	-0.581259	-2.022735
H	-3.415990	-2.464854	0.950168
H	-4.541280	-1.929776	-0.265022
H	-1.280703	-3.656290	0.874888
H	-4.220686	-0.236201	1.471272
H	-2.505304	-0.211424	1.230025
H	1.026642	2.120383	1.963286
H	-2.825841	0.798282	-1.054155
H	-3.592230	1.746726	0.206714
H	-5.027084	-0.153131	-1.722838
H	-5.811419	0.695307	-0.392462
H	-5.095020	1.602788	-1.721623
H	2.035554	-3.877131	1.816507
H	-2.269225	3.276847	1.422570
H	-1.042248	2.900159	2.647858
H	-1.136138	4.509645	1.930521
H	-0.298152	4.797926	-0.608066
H	0.093855	3.335874	-1.505489
H	-1.570033	3.653700	-0.984130
Ag	-0.560833	0.701723	0.211213

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	1.453386
O1	C6	1.342071
O2	C15	1.339967
O2	H47	0.958432
C3	C4	1.540093
C3	C7	1.516576
C3	C5	1.507839
C4	C8	1.540105
C4	H24	1.093028
C4	H25	1.090770
C5	C11	1.328062
C5	H26	1.082180
C6	C13	1.411318
C6	C9	1.394326
C7	H27	1.089750
C7	H29	1.089223
C7	H28	1.088745
C8	C18	1.511057
C8	H31	1.093089
C8	H30	1.090321
C9	C11	1.460500
C9	C15	1.401626
C10	C12	1.508173
C10	C13	1.413028
C10	C16	1.381817
C11	H32	1.083990
C12	C14	1.533754
C12	H33	1.091773
C12	H34	1.091669
C13	Ag54	2.307229
C13	H35	1.086753
C14	C17	1.527191
C14	H36	1.091851
C14	H37	1.091193
C15	C16	1.394082
C16	H38	1.081844
C17	C19	1.531719
C17	H40	1.104228
C17	H39	1.092581
C18	Ag54	2.332255
C18	C20	1.364613
C18	H41	1.088922
C19	C21	1.523825
C19	H42	1.100235
C19	H43	1.093526
C20	Ag54	2.423946
C20	C22	1.506695
C20	C23	1.504570
C21	H45	1.091268
C21	H44	1.090300
C21	H46	1.089371
C22	H50	1.092722
C22	H48	1.090314
C22	H49	1.088989
C23	H51	1.093091
C23	H53	1.090353
C23	H52	1.087926

Total SCF energy

	Value	Units
Total Energy	-1108.70128663	Eh
Nuclear Repulsion	2507.32593428	Eh
Electronic Energy	-3616.02722091	Eh
One Electron Energy	-6536.12761059	Eh
Two Electron Energy	2920.10038967	Eh
Potential Energy	-2127.31290655	Eh
Kinetic Energy	1018.61161992	Eh
Virial Ratio	2.08844359
DLPNO-CCSD(T) CCSD Energy	-1113.43901246	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63421988
T1 diagnostic	0.010019124

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.56033	-22.30477	0.25556
y	-30.67324	31.94371	1.27047
z	-17.46741	17.94047	0.47306
μ [Debye]			3.50658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70128663	Eh
Final Single Point Energy	-1113.63421988
Nuclear Repulsion	2507.32593428	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43901246	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63421988

Report data

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