CBD_Ag_Iso2_11

Title:	CBD_Ag_Iso2_11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280709
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
CBD_Ag_Iso2_11
O	0.263806	0.684990	-1.432979
O	-0.905781	-2.192819	2.154689
C	1.979773	-1.740903	-0.505260
C	1.176221	-1.158857	0.676285
C	3.386670	-2.078897	-0.001748
C	4.142161	-0.838590	0.469105
C	1.941812	-0.047259	1.367450
C	-0.267389	-0.798418	0.373400
C	3.295821	0.108376	1.294487
C	1.287358	-2.919007	-1.153092
C	-0.697063	0.049213	-0.643442
C	-1.288344	-1.375901	1.140611
C	4.040612	1.037075	2.214083
C	1.023343	-4.132205	-0.307918
C	-3.019451	-0.302215	-0.150201
C	-2.028136	0.302295	-0.911542
C	-2.630776	-1.139927	0.882804
C	-4.471485	-0.003132	-0.398821
C	0.941947	-2.864796	-2.433051
C	-4.970557	1.177800	0.439252
C	-6.437145	1.502416	0.187750
C	-6.943821	2.671607	1.024331
C	-8.408611	2.995185	0.763253
H	2.079352	-0.974333	-1.282107
H	1.117453	-1.949240	1.428553
H	3.952132	-2.578799	-0.788352
H	3.311166	-2.785286	0.828553
H	4.580760	-0.301632	-0.378137
H	4.997358	-1.131109	1.083042
H	1.395504	0.522918	2.116479
H	3.385557	1.756368	2.703923
H	4.833983	1.573634	1.692219
H	4.527197	0.441850	2.990228
H	1.948969	-4.548667	0.094895
H	0.379676	-3.897204	0.542704
H	0.535620	-4.910333	-0.891172
H	-2.299671	0.975836	-1.717899
H	-3.383998	-1.620466	1.498034
H	-4.623986	0.212773	-1.458766
H	-5.069716	-0.888167	-0.171112
H	0.456942	-3.697906	-2.925337
H	1.138205	-1.986063	-3.036282
H	-4.355920	2.057659	0.222911
H	-4.818209	0.955061	1.500003
H	-6.583001	1.726041	-0.874480
H	-7.046452	0.616610	0.396095
H	-0.166186	1.056008	-2.205968
H	-1.675990	-2.556846	2.592808
H	-6.330216	3.554257	0.818941
H	-6.801121	2.443666	2.085026
H	-8.746740	3.832622	1.373558
H	-8.573261	3.259734	-0.283054
H	-9.047568	2.139911	0.991188
Ag	2.092846	1.547382	-0.301373

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	Ag54	2.317248
O1	C11	1.396728
O1	H47	0.959197
O2	C12	1.357226
O2	H48	0.957959
C3	C4	1.542894
C3	C5	1.532032
C3	C10	1.512301
C3	H24	1.095918
C4	C8	1.518442
C4	C7	1.516407
C4	H25	1.092733
C5	C6	1.526706
C5	H27	1.092742
C5	H26	1.090135
C6	C9	1.514692
C6	H28	1.094766
C6	H29	1.092633
C7	Ag54	2.313150
C7	C9	1.364876
C7	H30	1.088393
C8	C12	1.401588
C8	C11	1.391785
C9	C13	1.504278
C10	C14	1.501956
C10	C19	1.326854
C11	C16	1.381189
C12	C17	1.387181
C13	H33	1.092455
C13	H32	1.090722
C13	H31	1.089230
C14	H35	1.092287
C14	H34	1.092008
C14	H36	1.087907
C15	C18	1.503218
C15	C16	1.388444
C15	C17	1.385615
C16	H37	1.085173
C17	H38	1.084790
C18	C20	1.531679
C18	H39	1.092408
C18	H40	1.092254
C19	H42	1.083779
C19	H41	1.082427
C20	C21	1.522993
C20	H43	1.094867
C20	H44	1.094539
C21	C22	1.524335
C21	H45	1.095269
C21	H46	1.095132
C22	C23	1.522654
C22	H49	1.094425
C22	H50	1.094255
C23	H52	1.091721
C23	H53	1.091657
C23	H51	1.090002

Total SCF energy

	Value	Units
Total Energy	-1115.65348362	Eh
Nuclear Repulsion	2351.72006746	Eh
Electronic Energy	-3467.37355107	Eh
One Electron Energy	-6229.95007050	Eh
Two Electron Energy	2762.57651943	Eh
Potential Energy	-2136.22312266	Eh
Kinetic Energy	1020.56963904	Eh
Virial Ratio	2.09316742
Dispersion correction	-0.028857799	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-180.02377	181.93576	1.91200
y	-106.41895	107.22162	0.80267
z	31.85032	-31.80107	0.04925
μ [Debye]			5.27228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65348362	Eh
Nuclear Repulsion	2351.72006746	Eh
Zero point vibrational energy	0.47173885	Eh
Dispersion correction	-0.028857799	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License