CBC_Ag_Iso1_116

Title:	CBC_Ag_Iso1_116
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280743
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_116
O	2.132528	-0.482699	-1.337636
O	1.111039	-3.470022	2.165444
C	3.438850	-0.114560	-0.808645
C	3.383810	1.341780	-0.310571
C	3.879842	-1.055156	0.277994
C	1.264435	-1.216142	-0.633985
C	4.376097	-0.207358	-2.005623
C	2.509682	1.656582	0.915269
C	1.659254	-1.966673	0.473295
C	-1.028529	-2.024753	-0.414448
C	3.060095	-1.912522	0.872370
C	-2.463954	-1.999056	-0.861054
C	-0.074992	-1.224368	-1.084469
C	-3.229058	-0.819256	-0.249291
C	0.696291	-2.750969	1.110175
C	-0.633058	-2.770950	0.679423
C	-4.692569	-0.749963	-0.661911
C	1.186656	2.326434	0.616977
C	-5.423066	0.444310	-0.058695
C	0.171115	2.546654	1.505997
C	-6.888070	0.510331	-0.467928
C	-0.897892	3.572855	1.221795
C	0.216609	2.039393	2.922985
H	4.414646	1.614349	-0.078631
H	3.091261	1.969793	-1.155854
H	4.924988	-0.999084	0.556755
H	5.384590	0.094767	-1.724675
H	4.411787	-1.230394	-2.376192
H	4.028908	0.443036	-2.808035
H	3.058743	2.360198	1.548534
H	2.384647	0.765216	1.533211
H	3.407316	-2.581884	1.646569
H	-2.511932	-1.938431	-1.950316
H	-2.953557	-2.930244	-0.572081
H	-0.293452	-0.804371	-2.061349
H	-2.737820	0.121029	-0.555091
H	-3.157013	-0.872677	0.842570
H	-1.356168	-3.383867	1.205327
H	-4.760480	-0.708596	-1.753392
H	-5.193294	-1.674822	-0.359496
H	1.150342	2.893226	-0.312056
H	-4.916209	1.366636	-0.361911
H	-5.348309	0.398241	1.032335
H	-7.386337	1.370610	-0.021762
H	-6.991118	0.591785	-1.551340
H	-7.425313	-0.385132	-0.150995
H	0.401326	-4.014174	2.510579
H	-0.711070	4.453084	1.841975
H	-0.900632	3.892798	0.180563
H	-1.892729	3.212249	1.486006
H	-0.781355	1.805339	3.293281
H	0.852247	1.164750	3.047758
H	0.614314	2.829605	3.565733
Ag	-0.387171	0.706333	0.116306

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	1.456652
O1	C6	1.336656
O2	C15	1.342626
O2	H47	0.958599
C3	C4	1.540141
C3	C7	1.523089
C3	C5	1.503323
C4	C8	1.538143
C4	H25	1.092927
C4	H24	1.091198
C5	C11	1.326780
C5	H26	1.083135
C6	C13	1.413177
C6	C9	1.394721
C7	H29	1.089687
C7	H27	1.089619
C7	H28	1.088668
C8	C18	1.512639
C8	H30	1.094335
C8	H31	1.091796
C9	C11	1.457583
C9	C15	1.395720
C10	C12	1.503517
C10	C13	1.413781
C10	C16	1.381941
C11	H32	1.080737
C12	C14	1.533482
C12	H33	1.092002
C12	H34	1.091021
C13	Ag54	2.294978
C13	H35	1.085549
C14	C17	1.522144
C14	H36	1.104067
C14	H37	1.095539
C15	C16	1.397539
C16	H38	1.084034
C17	C19	1.524396
C17	H39	1.094374
C17	H40	1.094324
C18	Ag54	2.313510
C18	C20	1.367544
C18	H41	1.088887
C19	C21	1.522520
C19	H42	1.095230
C19	H43	1.094558
C20	Ag54	2.372700
C20	C22	1.508852
C20	C23	1.505735
C21	H45	1.091346
C21	H46	1.091298
C21	H44	1.089685
C22	H48	1.092854
C22	H50	1.090663
C22	H49	1.089282
C23	H53	1.093494
C23	H51	1.089877
C23	H52	1.088395

Total SCF energy

	Value	Units
Total Energy	-1108.71059993	Eh
Nuclear Repulsion	2442.63679128	Eh
Electronic Energy	-3551.34739122	Eh
One Electron Energy	-6407.33336005	Eh
Two Electron Energy	2855.98596883	Eh
Potential Energy	-2127.28269436	Eh
Kinetic Energy	1018.57209443	Eh
Virial Ratio	2.08849497
DLPNO-CCSD(T) CCSD Energy	-1113.43923376	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63372334
T1 diagnostic	0.010017516

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.23568	-5.32153	-0.08585
y	-40.05955	40.79653	0.73698
z	4.59502	-3.77744	0.81759
μ [Debye]			2.80631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71059993	Eh
Final Single Point Energy	-1113.63372334
Nuclear Repulsion	2442.63679128	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43923376	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63372334

Report data

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