CBC_Ag_Iso1_76

Title:	CBC_Ag_Iso1_76
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280759
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
CBC_Ag_Iso1_76
O	2.100325	-0.309521	-1.260827
O	1.042931	-4.089705	1.338969
C	3.217072	0.023519	-0.390109
C	2.730571	0.885336	0.791300
C	3.799711	-1.246597	0.181029
C	1.216531	-1.217719	-0.815391
C	4.204861	0.745719	-1.285362
C	2.218288	2.307055	0.535028
C	1.604119	-2.214307	0.076118
C	-1.054631	-2.089321	-0.881739
C	3.014268	-2.284205	0.443099
C	-2.472273	-2.012170	-1.387113
C	-0.098506	-1.153926	-1.316523
C	-3.491936	-1.585931	-0.320689
C	0.636333	-3.135663	0.486718
C	-0.680507	-3.057907	0.033281
C	-3.203476	-0.236839	0.331499
C	0.945238	2.486324	-0.252732
C	-4.314280	0.296631	1.237604
C	-0.197147	3.100431	0.180542
C	-5.575499	0.705064	0.487465
C	-1.224888	3.595082	-0.809871
C	-0.399734	3.589799	1.590048
H	1.975307	0.314226	1.342856
H	3.579878	0.964003	1.473615
H	4.859143	-1.261525	0.403007
H	5.051923	1.103774	-0.699994
H	4.575875	0.070762	-2.054684
H	3.737506	1.597657	-1.777597
H	2.986533	2.877840	0.006151
H	2.116650	2.789381	1.506449
H	3.393442	-3.193064	0.888429
H	-2.516041	-1.313230	-2.225542
H	-2.765329	-2.986973	-1.780428
H	-0.292671	-0.530234	-2.185037
H	-3.555151	-2.348104	0.460013
H	-4.472843	-1.553015	-0.796545
H	-1.407356	-3.782760	0.382756
H	-2.296753	-0.347118	0.957652
H	-3.012773	0.508985	-0.458715
H	1.037519	2.325606	-1.325122
H	-3.931168	1.157303	1.791748
H	-4.553489	-0.461813	1.987527
H	-6.310417	1.128777	1.170797
H	-5.356574	1.459773	-0.271228
H	-6.049140	-0.140413	-0.011555
H	0.334494	-4.707997	1.525180
H	-2.244431	3.374070	-0.490363
H	-1.150335	4.683595	-0.874077
H	-1.068045	3.193992	-1.810836
H	-1.442697	3.487880	1.890394
H	0.219491	3.076966	2.321775
H	-0.163172	4.655932	1.635625
Ag	-0.585091	0.735360	0.003000

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	1.454713
O1	C6	1.343253
O2	C15	1.342330
O2	H47	0.958563
C3	C4	1.541149
C3	C7	1.516172
C3	C5	1.509590
C4	C8	1.532773
C4	H24	1.095812
C4	H25	1.092275
C5	C11	1.327491
C5	H26	1.082540
C6	C13	1.408732
C6	C9	1.392193
C7	H27	1.090125
C7	H29	1.089272
C7	H28	1.088611
C8	C18	1.507766
C8	H30	1.093484
C8	H31	1.089324
C9	C11	1.458794
C9	C15	1.397891
C10	C12	1.507005
C10	C13	1.406476
C10	C16	1.383976
C11	H32	1.080794
C12	C14	1.535791
C12	H33	1.092427
C12	H34	1.091247
C13	Ag54	2.355272
C13	H35	1.086742
C14	C17	1.525978
C14	H36	1.092886
C14	H37	1.090734
C15	C16	1.394890
C16	H38	1.084368
C17	C19	1.529543
C17	H39	1.107418
C17	H40	1.103204
C18	Ag54	2.339483
C18	C20	1.367442
C18	H41	1.088286
C19	C21	1.523220
C19	H43	1.093089
C19	H42	1.092981
C20	Ag54	2.403244
C20	C22	1.510579
C20	C23	1.505732
C21	H45	1.092304
C21	H46	1.090040
C21	H44	1.089302
C22	H49	1.092951
C22	H48	1.091054
C22	H50	1.089681
C23	H53	1.093013
C23	H51	1.090122
C23	H52	1.087135

Total SCF energy

	Value	Units
Total Energy	-1115.66767377	Eh
Nuclear Repulsion	2486.78613354	Eh
Electronic Energy	-3602.45380731	Eh
One Electron Energy	-6497.84001630	Eh
Two Electron Energy	2895.38620899	Eh
Potential Energy	-2136.08657992	Eh
Kinetic Energy	1020.41890615	Eh
Virial Ratio	2.09334281
Dispersion correction	-0.031788323	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.16036	-19.82998	-0.66962
y	-33.82682	34.57156	0.74475
z	1.84495	-1.34563	0.49931
μ [Debye]			2.84449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66767377	Eh
Final Single Point Energy	-1115.70809272
Nuclear Repulsion	2486.78613354	Eh
Zero point vibrational energy	0.47118247	Eh
Dispersion correction	-0.031788323	Eh


Total enthalpy	-1115.21010656	Eh
Final Gibbs free energy	-1115.28855595	Eh

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