CBN_Ag_23

Title:	CBN_Ag_23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280631
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2Ag
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

50
CBN_Ag_23
O	-0.710976	-1.031887	1.526284
O	-1.526462	2.746037	-1.218095
C	-1.598657	-1.898070	0.770265
C	-2.774925	-1.080665	0.277687
C	-2.579392	0.263412	-0.063244
C	-1.224534	0.827159	0.120940
C	-0.338129	0.112437	0.941545
C	-0.804782	-2.483860	-0.400593
C	-1.970845	-2.985619	1.761151
C	1.404914	1.808317	0.722634
C	2.769195	2.343064	1.075378
C	0.966590	0.565141	1.232955
C	-4.033284	-1.644090	0.131425
C	-0.737619	2.035040	-0.397070
C	-3.672299	1.011917	-0.502997
C	3.975299	1.565311	0.523134
C	0.545740	2.510921	-0.092048
C	-4.934366	0.452004	-0.642086
C	4.253365	1.693526	-0.976845
C	-5.098104	-0.892476	-0.329963
C	3.397458	0.849988	-1.923767
C	-6.100694	1.281223	-1.100796
C	3.829695	0.944245	-3.382480
H	0.091072	-2.997247	-0.035736
H	-1.407769	-3.213759	-0.938832
H	-0.546596	-1.710491	-1.135922
H	-2.559130	-2.571970	2.578053
H	-2.542655	-3.776632	1.280212
H	-1.063754	-3.427178	2.172324
H	2.838537	3.381314	0.746286
H	2.849416	2.360828	2.164721
H	1.508827	0.063222	2.027969
H	-4.196462	-2.683363	0.382947
H	-3.544775	2.055977	-0.738579
H	3.896281	0.506416	0.802605
H	4.855682	1.929878	1.054268
H	0.859271	3.462573	-0.507449
H	4.160450	2.742077	-1.274703
H	5.297680	1.426271	-1.153539
H	-6.071422	-1.355890	-0.437553
H	2.345535	1.160218	-1.855118
H	3.510566	-0.220807	-1.622513
H	-6.790062	1.466455	-0.275341
H	-5.776799	2.245797	-1.488012
H	-6.660699	0.770775	-1.884474
H	-1.091797	3.558521	-1.483235
H	4.864901	0.624868	-3.502274
H	3.207797	0.326560	-4.029412
H	3.754401	1.974390	-3.731621
Ag	1.728998	-0.731685	-0.541142

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	1.452520
O1	C7	1.338063
O2	C14	1.342338
O2	H46	0.958834
C3	C8	1.531109
C3	C9	1.517611
C3	C4	1.514725
C4	C5	1.400361
C4	C13	1.386473
C5	C6	1.478978
C5	C15	1.395739
C6	C7	1.403543
C6	C14	1.401570
C7	C12	1.411436
C8	H26	1.097938
C8	H24	1.095099
C8	H25	1.089058
C9	H29	1.089427
C9	H27	1.088354
C9	H28	1.088104
C10	C11	1.507198
C10	C12	1.413521
C10	C17	1.376786
C11	C16	1.537713
C11	H31	1.092437
C11	H30	1.091363
C12	Ag50	2.326036
C12	H32	1.085353
C13	C20	1.382622
C13	H33	1.081656
C14	C17	1.402324
C15	C18	1.387682
C15	H34	1.077879
C16	C19	1.530914
C16	H35	1.098001
C16	H36	1.090911
C17	H37	1.084666
C18	C22	1.502777
C18	C20	1.389913
C19	C21	1.529965
C19	H38	1.093989
C19	H39	1.092355
C20	H40	1.083363
C21	C23	1.524322
C21	H42	1.118101
C21	H41	1.098862
C22	H43	1.091291
C22	H45	1.090098
C22	H44	1.088691
C23	H49	1.090306
C23	H47	1.089956
C23	H48	1.089409

Total SCF energy

	Value	Units
Total Energy	-1113.27073702	Eh
Nuclear Repulsion	2377.86827454	Eh
Electronic Energy	-3491.13901156	Eh
One Electron Energy	-6278.24889666	Eh
Two Electron Energy	2787.10988510	Eh
Potential Energy	-2131.48639195	Eh
Kinetic Energy	1018.21565493	Eh
Virial Ratio	2.09335457
Dispersion correction	-0.027780876	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-114.75424	116.54387	1.78964
y	60.23343	-59.97803	0.25540
z	14.31280	-15.14969	-0.83689
μ [Debye]			5.06348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.27073702	Eh
Final Single Point Energy	-1113.29851804
Nuclear Repulsion	2377.86827454	Eh
Zero point vibrational energy	0.42606045	Eh
Dispersion correction	-0.027780876	Eh


Total enthalpy	-1112.84793888	Eh
Final Gibbs free energy	-1112.92231823	Eh

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