CBC_Ag_Iso1_48

Title:	CBC_Ag_Iso1_48
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280761
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_48
O	1.963712	-0.252355	-1.247668
O	0.750913	-4.065209	1.370672
C	3.115455	0.056588	-0.419545
C	2.697003	0.941854	0.769599
C	3.684853	-1.225726	0.135658
C	1.066956	-1.137445	-0.775182
C	4.093608	0.742506	-1.354187
C	2.200583	2.367749	0.504909
C	1.460419	-2.154924	0.100696
C	-1.212697	-1.987108	-0.817480
C	2.883290	-2.246348	0.414573
C	-2.618547	-1.897372	-1.355132
C	-0.251774	-1.043634	-1.241899
C	-3.414398	-0.649797	-0.926594
C	0.484416	-3.062390	0.520050
C	-0.835279	-2.972227	0.068823
C	-4.259407	-0.790306	0.340448
C	0.905982	2.540893	-0.247706
C	-3.559053	-1.181988	1.641655
C	-0.204063	3.205483	0.189957
C	-2.445183	-0.243890	2.101423
C	-1.268646	3.641545	-0.787727
C	-0.342033	3.791212	1.570110
H	1.951917	0.393757	1.357889
H	3.573961	1.013709	1.416886
H	4.751554	-1.273025	0.313201
H	4.417556	0.051154	-2.130226
H	3.633965	1.603435	-1.837431
H	4.970286	1.080633	-0.801475
H	2.961101	2.916514	-0.057343
H	2.135581	2.869232	1.469646
H	3.297481	-3.166078	0.811554
H	-2.552405	-1.908776	-2.445212
H	-3.172208	-2.794267	-1.072805
H	-0.453036	-0.389705	-2.085365
H	-4.093150	-0.377834	-1.736351
H	-2.734137	0.211947	-0.844972
H	-1.543560	-3.711114	0.418940
H	-4.784945	0.156293	0.498303
H	-5.038849	-1.530446	0.143224
H	0.951489	2.308632	-1.309480
H	-3.162270	-2.196430	1.571189
H	-4.321643	-1.217326	2.421281
H	-1.485637	-0.540279	1.641775
H	-2.684167	0.804605	1.888343
H	-2.268164	-0.314428	3.173763
H	1.662411	-4.045246	1.665702
H	-1.151921	3.176995	-1.766345
H	-2.275043	3.444207	-0.415399
H	-1.196516	4.723705	-0.922615
H	0.296097	3.316040	2.310948
H	-0.084713	4.852874	1.534746
H	-1.373859	3.731268	1.916444
Ag	-0.623743	0.817945	0.213586

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	1.451808
O1	C6	1.345659
O2	C15	1.341724
O2	H47	0.958264
C3	C4	1.540409
C3	C7	1.516846
C3	C5	1.508905
C4	C8	1.532863
C4	H24	1.096197
C4	H25	1.092336
C5	C11	1.327391
C5	H26	1.082409
C6	C13	1.402025
C6	C9	1.399014
C7	H29	1.090131
C7	H28	1.089034
C7	H27	1.088644
C8	C18	1.507448
C8	H30	1.093461
C8	H31	1.089233
C9	C11	1.459945
C9	C15	1.397116
C10	C12	1.507825
C10	C13	1.411966
C10	C16	1.377838
C11	H32	1.083998
C12	C14	1.540606
C12	H33	1.092144
C12	H34	1.091178
C13	Ag54	2.392127
C13	H35	1.086078
C14	C17	1.529437
C14	H37	1.100918
C14	H36	1.091043
C15	C16	1.397616
C16	H38	1.081757
C17	C19	1.528741
C17	H39	1.094147
C17	H40	1.092810
C18	Ag54	2.349766
C18	C20	1.365807
C18	H41	1.087833
C19	C21	1.527128
C19	H42	1.091556
C19	H43	1.091150
C20	Ag54	2.424258
C20	C22	1.509753
C20	C23	1.505635
C21	H44	1.104469
C21	H45	1.096293
C21	H46	1.089139
C22	H50	1.092917
C22	H49	1.091057
C22	H48	1.089552
C23	H52	1.092973
C23	H53	1.090048
C23	H51	1.087124

Total SCF energy

	Value	Units
Total Energy	-1115.66102865	Eh
Nuclear Repulsion	2535.30687353	Eh
Electronic Energy	-3650.96790218	Eh
One Electron Energy	-6594.41344889	Eh
Two Electron Energy	2943.44554671	Eh
Potential Energy	-2136.08067077	Eh
Kinetic Energy	1020.41964211	Eh
Virial Ratio	2.09333551
Dispersion correction	-0.033914765	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	31.32083	-31.15023	0.17060
y	-42.25966	43.50749	1.24783
z	-4.04881	4.61413	0.56532
μ [Debye]			3.50894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66102865	Eh
Final Single Point Energy	-1115.70395023
Nuclear Repulsion	2535.30687353	Eh
Zero point vibrational energy	0.47104782	Eh
Dispersion correction	-0.033914765	Eh


Total enthalpy	-1115.20621417	Eh
Final Gibbs free energy	-1115.2840695	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License