CBD_Ag_Iso2_124

Title:	CBD_Ag_Iso2_124
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280678
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_124
O	0.060691	1.327479	-0.735705
O	-0.733039	-1.907735	2.646520
C	1.313857	-1.569232	-0.655514
C	1.061415	-1.017468	0.760358
C	2.698913	-2.218819	-0.689161
C	3.818837	-1.230156	-0.374557
C	2.232616	-0.202766	1.270996
C	-0.290160	-0.349980	0.945306
C	3.502756	-0.300299	0.779297
C	0.206698	-2.516734	-1.089630
C	-0.773784	0.727803	0.211899
C	-1.183617	-0.878671	1.890101
C	4.683738	0.287104	1.503324
C	-0.640739	-2.053719	-2.237334
C	-2.926241	0.672051	1.273087
C	-2.050234	1.238611	0.359347
C	-2.469286	-0.384823	2.046536
C	-4.343446	1.162415	1.402932
C	0.002246	-3.676107	-0.479823
C	-5.371955	0.147771	0.884517
C	-5.195870	-0.250624	-0.580178
C	-5.302962	0.892831	-1.589318
C	-6.637273	1.628294	-1.558084
H	1.319479	-0.732078	-1.364083
H	1.033944	-1.888032	1.420127
H	2.871653	-2.676483	-1.663146
H	2.722347	-3.031899	0.040129
H	4.086065	-0.645035	-1.260571
H	4.732233	-1.771362	-0.116589
H	2.082238	0.321502	2.213061
H	5.216803	-0.520644	2.010260
H	4.393449	1.020554	2.254514
H	5.395706	0.743493	0.814460
H	-0.027484	-1.853833	-3.119826
H	-1.393699	-2.792248	-2.505327
H	-1.153751	-1.121361	-1.984540
H	-2.367691	2.081753	-0.244899
H	-3.125715	-0.837833	2.781679
H	-4.554305	1.374581	2.453174
H	-4.449156	2.108958	0.869980
H	-0.788825	-4.343810	-0.795076
H	0.607116	-4.007873	0.355780
H	-6.369108	0.562645	1.044510
H	-5.323008	-0.753995	1.500302
H	-4.228432	-0.747680	-0.704080
H	-5.952024	-1.002630	-0.821208
H	-0.465167	1.917085	-1.279801
H	-1.432999	-2.231615	3.214522
H	-5.141681	0.481689	-2.588732
H	-4.490104	1.609261	-1.432087
H	-6.794590	2.150732	-0.612919
H	-6.695793	2.371990	-2.352855
H	-7.469604	0.934721	-1.692504
Ag	2.282913	1.602314	-0.166949

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	2.310257
O1	C11	1.397824
O1	H47	0.959272
O2	C12	1.354313
O2	H48	0.957846
C3	C4	1.540410
C3	C5	1.530188
C3	C10	1.520532
C3	H24	1.096781
C4	C8	1.518717
C4	C7	1.515323
C4	H25	1.092672
C5	C6	1.526650
C5	H27	1.092480
C5	H26	1.089928
C6	C9	1.515229
C6	H28	1.094896
C6	H29	1.092586
C7	Ag54	2.308361
C7	C9	1.365480
C7	H30	1.088557
C8	C12	1.403715
C8	C11	1.390465
C9	Ag54	2.450170
C9	C13	1.504651
C10	C14	1.499919
C10	C19	1.325825
C11	C16	1.382747
C12	C17	1.386111
C13	H31	1.092520
C13	H33	1.090744
C13	H32	1.089267
C14	H36	1.093790
C14	H34	1.093082
C14	H35	1.088207
C15	C18	1.505253
C15	C17	1.387088
C15	C16	1.386831
C16	H37	1.084795
C17	H38	1.084690
C18	C20	1.534955
C18	H39	1.092009
C18	H40	1.091401
C19	H42	1.083591
C19	H41	1.082130
C20	C21	1.528089
C20	H44	1.093055
C20	H43	1.091802
C21	C22	1.528830
C21	H45	1.094693
C21	H46	1.093333
C22	C23	1.523899
C22	H50	1.094866
C22	H49	1.092647
C23	H53	1.091736
C23	H51	1.091342
C23	H52	1.090032

Total SCF energy

	Value	Units
Total Energy	-1108.69578742	Eh
Nuclear Repulsion	2417.70086469	Eh
Electronic Energy	-3526.39665211	Eh
One Electron Energy	-6359.49074022	Eh
Two Electron Energy	2833.09408811	Eh
Potential Energy	-2127.40147926	Eh
Kinetic Energy	1018.70569184	Eh
Virial Ratio	2.08833768
DLPNO-CCSD(T) CCSD Energy	-1113.41987775	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6127699
T1 diagnostic	0.009613949

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-187.25348	189.19734	1.94386
y	-115.29596	116.51377	1.21781
z	12.86433	-12.80960	0.05474
μ [Debye]			5.83210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.69578742	Eh
Final Single Point Energy	-1113.6127699
Nuclear Repulsion	2417.70086469	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.41987775	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6127699

Report data

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