CBC_Ag_Iso1_128

Title:	CBC_Ag_Iso1_128
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280740
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_128
O	2.194867	-0.413956	-1.328560
O	1.307183	-3.962972	1.629461
C	3.415691	-0.065244	-0.616308
C	3.069423	0.922256	0.515300
C	4.012941	-1.307960	-0.005335
C	1.335146	-1.243368	-0.719526
C	4.322205	0.542348	-1.669307
C	2.289399	2.183037	0.095984
C	1.787200	-2.194006	0.193791
C	-0.956500	-2.049994	-0.499790
C	3.226073	-2.291337	0.415772
C	-2.410966	-1.952605	-0.874012
C	-0.025886	-1.161060	-1.083290
C	-3.092307	-0.722988	-0.262218
C	0.843367	-3.055134	0.758718
C	-0.513071	-2.968797	0.431564
C	-4.577690	-0.610772	-0.576571
C	1.040431	2.399105	0.919091
C	-5.212290	0.646016	0.008134
C	-0.088184	3.077657	0.556478
C	-6.699637	0.756154	-0.298202
C	-1.110045	3.479610	1.589116
C	-0.270364	3.707125	-0.798382
H	2.506958	0.369493	1.272507
H	4.009285	1.193627	0.997713
H	5.088582	-1.351457	0.106765
H	3.862621	1.416249	-2.129435
H	5.265852	0.846208	-1.216878
H	4.530676	-0.185807	-2.451333
H	2.045707	2.141770	-0.965866
H	2.918628	3.068042	0.221826
H	3.622011	-3.178761	0.888781
H	-2.506521	-1.914919	-1.961816
H	-2.932600	-2.851138	-0.541868
H	-0.281977	-0.605150	-1.982145
H	-2.596477	0.187101	-0.643627
H	-2.950348	-0.738828	0.824862
H	-1.217607	-3.648128	0.897509
H	-4.721059	-0.623835	-1.661345
H	-5.092475	-1.494922	-0.188748
H	1.136930	2.154724	1.975936
H	-4.691896	1.526709	-0.384323
H	-5.058551	0.656546	1.091842
H	-6.879383	0.781803	-1.374311
H	-7.248218	-0.094885	0.108641
H	-7.127683	1.661524	0.131263
H	0.605534	-4.543749	1.928732
H	-0.957012	2.976453	2.542749
H	-1.032995	4.556059	1.760100
H	-2.128488	3.291048	1.246871
H	-0.034427	4.771781	-0.722818
H	0.373851	3.282344	-1.565207
H	-1.306825	3.639923	-1.129837
Ag	-0.380758	0.711917	0.199301

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	1.455786
O1	C6	1.340883
O2	C15	1.340704
O2	H47	0.958737
C3	C4	1.541296
C3	C7	1.516490
C3	C5	1.508091
C4	C8	1.540725
C4	H24	1.093287
C4	H25	1.090736
C5	C11	1.327977
C5	H26	1.082341
C6	C13	1.411208
C6	C9	1.393633
C7	H28	1.089721
C7	H27	1.089329
C7	H29	1.088685
C8	C18	1.511328
C8	H31	1.093160
C8	H30	1.090236
C9	C11	1.459145
C9	C15	1.396963
C10	C12	1.504991
C10	C13	1.413053
C10	C16	1.381394
C11	H32	1.080752
C12	C14	1.533126
C12	H33	1.092643
C12	H34	1.090772
C13	Ag54	2.297611
C13	H35	1.087455
C14	C17	1.522423
C14	H36	1.104347
C14	H37	1.096424
C15	C16	1.398001
C16	H38	1.083959
C17	C19	1.524504
C17	H39	1.094285
C17	H40	1.094135
C18	Ag54	2.320448
C18	C20	1.365904
C18	H41	1.089016
C19	C21	1.522555
C19	H42	1.095652
C19	H43	1.094609
C20	Ag54	2.410374
C20	C22	1.507351
C20	C23	1.505013
C21	H44	1.091319
C21	H45	1.091206
C21	H46	1.089660
C22	H49	1.092664
C22	H50	1.090832
C22	H48	1.089037
C23	H51	1.093100
C23	H53	1.090243
C23	H52	1.087875

Total SCF energy

	Value	Units
Total Energy	-1108.71056499	Eh
Nuclear Repulsion	2436.36431593	Eh
Electronic Energy	-3545.07488092	Eh
One Electron Energy	-6394.78394519	Eh
Two Electron Energy	2849.70906427	Eh
Potential Energy	-2127.30018595	Eh
Kinetic Energy	1018.58962096	Eh
Virial Ratio	2.08847620
DLPNO-CCSD(T) CCSD Energy	-1113.43953251	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63409536
T1 diagnostic	0.010046103

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.46063	-3.80505	-0.34442
y	-30.66418	31.48479	0.82062
z	-15.84872	16.45903	0.61031
μ [Debye]			2.74293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71056499	Eh
Nuclear Repulsion	2436.36431593	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43953251	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63409536

Report data

Creative Commons License

This HTML file

Creative Commons License