CBN_Ag_33

Title:	CBN_Ag_33
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280628
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

50
CBN_Ag_33
O	-0.596779	-1.015099	1.677325
O	-1.651864	2.695633	-1.075731
C	-1.496003	-1.918522	0.976876
C	-2.716197	-1.142755	0.526597
C	-2.576974	0.199578	0.153466
C	-1.236650	0.811274	0.282026
C	-0.301090	0.142372	1.081075
C	-0.741483	-2.500452	-0.219051
C	-1.792918	-2.995960	2.003592
C	1.348755	1.933181	0.839938
C	2.679292	2.571550	1.154000
C	0.987414	0.664393	1.350142
C	-3.961709	-1.745927	0.443942
C	-0.814324	2.035398	-0.260610
C	-3.709321	0.905915	-0.254698
C	3.752781	2.313663	0.077769
C	0.443448	2.579159	0.022075
C	-4.958528	0.305967	-0.329952
C	4.525451	1.000670	0.251409
C	-5.067713	-1.035959	0.013939
C	5.075963	0.416312	-1.049084
C	-6.167457	1.094091	-0.749291
C	4.009572	-0.257707	-1.907521
H	-1.363732	-3.230766	-0.734300
H	-0.504377	-1.724726	-0.955915
H	0.169895	-3.005587	0.112163
H	-2.358359	-2.584783	2.837809
H	-2.360017	-3.812900	1.561946
H	-0.856035	-3.402811	2.382342
H	2.521146	3.646081	1.246672
H	3.038779	2.226094	2.125251
H	1.557048	0.202264	2.149549
H	-4.081708	-2.784914	0.719699
H	-3.623824	1.948150	-0.516024
H	4.469273	3.135669	0.089290
H	3.274195	2.358144	-0.905722
H	0.697780	3.545939	-0.399337
H	5.341407	1.163887	0.957103
H	3.896312	0.239090	0.739144
H	-6.029619	-1.530806	-0.045126
H	5.855758	-0.312076	-0.824332
H	5.552808	1.206377	-1.633281
H	-5.886657	2.013185	-1.261149
H	-6.804083	0.513436	-1.416504
H	-6.768470	1.367199	0.119992
H	-1.260149	3.521940	-1.364078
H	4.390044	-0.622383	-2.860981
H	3.641819	-1.182947	-1.407109
H	3.191934	0.431758	-2.164320
Ag	1.877765	-0.504814	-0.413793

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	1.454443
O1	C7	1.335172
O2	C14	1.342314
O2	H46	0.958837
C3	C8	1.529112
C3	C9	1.517622
C3	C4	1.514410
C4	C5	1.400167
C4	C13	1.386344
C5	C6	1.478908
C5	C15	1.395607
C6	C14	1.404027
C6	C7	1.400422
C7	C12	1.416032
C8	H25	1.095873
C8	H26	1.093377
C8	H24	1.089052
C9	H29	1.089371
C9	H27	1.088443
C9	H28	1.088138
C10	C11	1.508800
C10	C12	1.414460
C10	C17	1.380496
C11	C16	1.541803
C11	H31	1.091741
C11	H30	1.090053
C12	Ag50	2.295917
C12	H32	1.084941
C13	C20	1.382824
C13	H33	1.081636
C14	C17	1.399134
C15	C18	1.387847
C15	H34	1.077894
C16	C19	1.533336
C16	H36	1.094659
C16	H35	1.090499
C17	H37	1.084867
C18	C22	1.502829
C18	C20	1.389585
C19	C21	1.528339
C19	H39	1.101683
C19	H38	1.091067
C20	H40	1.083340
C21	C23	1.525911
C21	H42	1.092186
C21	H41	1.090478
C22	H45	1.091539
C22	H44	1.089783
C22	H43	1.088844
C23	H48	1.114326
C23	H49	1.099927
C23	H47	1.089419

Total SCF energy

	Value	Units
Total Energy	-1113.27438258	Eh
Nuclear Repulsion	2372.01603479	Eh
Electronic Energy	-3485.29041737	Eh
One Electron Energy	-6266.66891004	Eh
Two Electron Energy	2781.37849267	Eh
Potential Energy	-2131.45838552	Eh
Kinetic Energy	1018.18400293	Eh
Virial Ratio	2.09339214
Dispersion correction	-0.027427406	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-116.53288	118.64090	2.10803
y	40.42739	-40.06676	0.36063
z	27.56305	-28.52006	-0.95701
μ [Debye]			5.95546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.27438258	Eh
Final Single Point Energy	-1113.30181039
Nuclear Repulsion	2372.01603479	Eh
Zero point vibrational energy	0.42636007	Eh
Dispersion correction	-0.027427406	Eh


Total enthalpy	-1112.85025182	Eh
Final Gibbs free energy	-1112.92642124	Eh

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