CBD_Ag_Iso1_18

Title:	CBD_Ag_Iso1_18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280718
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
CBD_Ag_Iso1_18
O	-1.108377	1.437499	1.825979
O	-0.776888	1.119765	-2.956312
C	-2.277593	-0.961548	0.193313
C	-2.368862	0.387626	-0.566477
C	-3.664855	-1.617108	0.162611
C	-4.651088	-0.765471	0.956678
C	-3.502014	1.216228	0.000487
C	-1.035682	1.104900	-0.559021
C	-4.522056	0.712556	0.696004
C	-1.196014	-1.901814	-0.290082
C	-0.421980	1.430415	0.665961
C	-0.282470	1.320498	-1.714024
C	-5.612526	1.576213	1.249995
C	-1.112144	-2.205910	-1.754268
C	1.696640	1.868058	-0.446715
C	0.945594	1.724886	0.739066
C	1.063430	1.692688	-1.659861
C	3.152889	2.248913	-0.371231
C	-0.423933	-2.563565	0.608344
C	4.003412	1.262873	0.435596
C	4.114864	-0.119358	-0.202005
C	4.668004	-1.192743	0.732151
C	3.673411	-1.630263	1.799674
H	-2.058486	-0.745525	1.241900
H	-2.621623	0.140104	-1.602703
H	-3.620152	-2.623709	0.580231
H	-4.005464	-1.713881	-0.871450
H	-4.527144	-0.942396	2.030511
H	-5.674629	-1.072697	0.729876
H	-3.469127	2.282162	-0.205137
H	-5.426865	2.633434	1.069773
H	-5.717104	1.421563	2.326187
H	-6.571895	1.313013	0.799885
H	-0.346592	-2.948463	-1.968313
H	-2.072185	-2.598042	-2.097046
H	-0.904707	-1.314508	-2.346603
H	1.354086	2.019389	1.698011
H	1.594404	1.828555	-2.592284
H	3.550932	2.340260	-1.383104
H	3.228368	3.238854	0.084367
H	0.212662	-3.381554	0.290360
H	-0.621180	-2.474015	1.673201
H	3.598937	1.186573	1.448800
H	5.006655	1.677201	0.550032
H	3.129080	-0.453990	-0.577427
H	4.732193	-0.047808	-1.100219
H	-2.059526	1.428680	1.656179
H	-1.734922	1.117425	-2.954269
H	5.574770	-0.819564	1.214321
H	4.970015	-2.063299	0.147743
H	4.085056	-2.390304	2.463040
H	3.346615	-0.801307	2.431880
H	2.791064	-2.105454	1.332744
Ag	1.078958	-0.756550	0.608040

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	C11	1.347899
O1	H47	0.966227
O2	C12	1.352044
O2	H48	0.958039
C3	C4	1.551090
C3	C5	1.534665
C3	C10	1.512476
C3	H24	1.092798
C4	C7	1.513956
C4	C8	1.513904
C4	H25	1.094952
C5	C6	1.525937
C5	H27	1.093006
C5	H26	1.090711
C6	C9	1.506374
C6	H28	1.095346
C6	H29	1.092457
C7	C9	1.333385
C7	H30	1.086084
C8	C11	1.408251
C8	C12	1.395651
C9	C13	1.497309
C10	C14	1.497781
C10	C19	1.356906
C11	C16	1.400827
C12	C17	1.397464
C13	H32	1.092265
C13	H33	1.091908
C13	H31	1.088424
C14	H35	1.092219
C14	H36	1.090178
C14	H34	1.087782
C15	C18	1.507120
C15	C16	1.410902
C15	C17	1.379650
C16	H37	1.083131
C17	H38	1.081576
C18	C20	1.531873
C18	H40	1.092360
C18	H39	1.091178
C19	Ag54	2.350316
C19	H42	1.086667
C19	H41	1.084192
C20	C21	1.526276
C20	H43	1.093620
C20	H44	1.091448
C21	C22	1.526685
C21	H45	1.106657
C21	H46	1.092247
C22	C23	1.523235
C22	H49	1.092692
C22	H50	1.091151
C23	H53	1.105607
C23	H52	1.092542
C23	H51	1.089573

Total SCF energy

	Value	Units
Total Energy	-1115.66915641	Eh
Nuclear Repulsion	2530.10568921	Eh
Electronic Energy	-3645.77484562	Eh
One Electron Energy	-6584.10375351	Eh
Two Electron Energy	2938.32890789	Eh
Potential Energy	-2136.23961010	Eh
Kinetic Energy	1020.57045370	Eh
Virial Ratio	2.09318191
Dispersion correction	-0.033492541	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-76.15085	75.67297	-0.47787
y	44.09218	-44.93554	-0.84337
z	-28.88716	28.91593	0.02876
μ [Debye]			2.46496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66915641	Eh
Final Single Point Energy	-1115.71101778
Nuclear Repulsion	2530.10568921	Eh
Zero point vibrational energy	0.47223745	Eh
Dispersion correction	-0.033492541	Eh


Total enthalpy	-1115.21216758	Eh
Final Gibbs free energy	-1115.29004363	Eh

Report data

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