CBC_Ag_Iso2_27

Title:	CBC_Ag_Iso2_27
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280728
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_Iso2_27
O	-1.855066	0.150841	1.399770
O	-2.056565	-3.906815	-0.975085
C	-3.030158	0.653696	0.703431
C	-2.619928	1.306836	-0.630608
C	-3.946868	-0.500630	0.377548
C	-1.265817	-0.950771	0.905709
C	-3.668119	1.628203	1.673649
C	-1.827759	2.618507	-0.629251
C	-1.998891	-1.891769	0.190059
C	0.760214	-2.286192	0.687319
C	-3.439833	-1.691089	0.081869
C	2.216427	-2.521134	0.995587
C	0.106198	-1.139402	1.177648
C	3.131718	-2.523291	-0.241037
C	-1.322022	-3.016170	-0.291960
C	0.042654	-3.196096	-0.068233
C	3.241945	-1.220795	-1.038018
C	-0.417573	2.632314	-0.093503
C	4.254966	-0.191473	-0.538506
C	0.710529	2.936303	-0.803600
C	4.012637	0.365597	0.858695
C	1.967915	3.379209	-0.095958
C	0.721621	3.149545	-2.294338
H	-2.093229	0.556715	-1.230636
H	-3.552006	1.495024	-1.168081
H	-5.012130	-0.309866	0.350548
H	-4.524903	2.115858	1.208314
H	-4.010205	1.101025	2.562566
H	-2.958186	2.393528	1.984758
H	-2.375954	3.368832	-0.053061
H	-1.825654	2.986613	-1.654625
H	-4.064326	-2.527481	-0.198445
H	2.550053	-1.781947	1.722465
H	2.309898	-3.493794	1.482879
H	0.564905	-0.541540	1.961596
H	2.792235	-3.314545	-0.912308
H	4.133904	-2.817503	0.080470
H	0.531256	-4.081384	-0.459537
H	3.499478	-1.470924	-2.068684
H	2.241215	-0.749151	-1.128587
H	-0.330326	2.648709	0.991268
H	4.281857	0.633780	-1.255611
H	5.249528	-0.642861	-0.573129
H	4.685684	1.196064	1.070427
H	2.988888	0.745518	0.973435
H	4.169360	-0.383021	1.634372
H	-1.529420	-4.667243	-1.225813
H	2.074356	4.458482	-0.231989
H	1.937660	3.182036	0.974964
H	2.863863	2.923053	-0.518244
H	-0.097287	2.654425	-2.810557
H	0.655865	4.220218	-2.504190
H	1.660200	2.803014	-2.727129
Ag	0.693980	0.578040	-0.282160

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	1.455539
O1	C6	1.343451
O2	C15	1.341440
O2	H47	0.958643
C3	C4	1.540954
C3	C7	1.515909
C3	C5	1.509644
C4	C8	1.532323
C4	H24	1.095503
C4	H25	1.092273
C5	C11	1.327292
C5	H26	1.082545
C6	C13	1.411367
C6	C9	1.391053
C7	H27	1.090148
C7	H29	1.089273
C7	H28	1.088629
C8	C18	1.508589
C8	H30	1.093389
C8	H31	1.089449
C9	C11	1.458866
C9	C15	1.398131
C10	C12	1.506912
C10	C13	1.408292
C10	C16	1.383357
C11	H32	1.080796
C12	C14	1.538506
C12	H34	1.091906
C12	H33	1.089062
C13	Ag54	2.329406
C13	H35	1.087394
C14	C17	1.530955
C14	H37	1.092842
C14	H36	1.091758
C15	C16	1.394549
C16	H38	1.084244
C17	C19	1.528145
C17	H40	1.110005
C17	H39	1.091403
C18	Ag54	2.343327
C18	C20	1.367209
C18	H41	1.088397
C19	C21	1.523555
C19	H42	1.093620
C19	H43	1.092750
C20	Ag54	2.415280
C20	C22	1.509285
C20	C23	1.505953
C21	H45	1.097983
C21	H44	1.089724
C21	H46	1.089342
C22	H48	1.093007
C22	H50	1.090471
C22	H49	1.089342
C23	H52	1.093024
C23	H53	1.090102
C23	H51	1.087307

Total SCF energy

	Value	Units
Total Energy	-1108.69728500	Eh
Nuclear Repulsion	2511.81313792	Eh
Electronic Energy	-3620.51042292	Eh
One Electron Energy	-6545.42051895	Eh
Two Electron Energy	2924.91009603	Eh
Potential Energy	-2127.32061707	Eh
Kinetic Energy	1018.62333207	Eh
Virial Ratio	2.08842714
DLPNO-CCSD(T) CCSD Energy	-1113.43473227	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62996473
T1 diagnostic	0.009996061

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.96304	30.82057	0.85753
y	-27.53899	28.11316	0.57417
z	13.66114	-14.42851	-0.76736
μ [Debye]			3.26883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.697285	Eh
Final Single Point Energy	-1113.62996473
Nuclear Repulsion	2511.81313792	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43473227	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62996473

Report data

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