GENERAL INFO
| Title: | CBG_Ag_36 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280658 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H32O2Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.351977 |
| O1 | H48 | 0.958615 |
| O2 | C13 | 1.354022 |
| O2 | H49 | 0.958504 |
| C3 | C4 | 1.532258 |
| C3 | C5 | 1.522951 |
| C3 | H25 | 1.094364 |
| C3 | H24 | 1.094345 |
| C4 | C6 | 1.503497 |
| C4 | H26 | 1.092525 |
| C4 | H27 | 1.092328 |
| C5 | C7 | 1.524364 |
| C5 | H28 | 1.095320 |
| C5 | H29 | 1.095289 |
| C6 | C10 | 1.390383 |
| C6 | C11 | 1.389079 |
| C7 | C18 | 1.522622 |
| C7 | H31 | 1.094161 |
| C7 | H30 | 1.094144 |
| C8 | C9 | 1.521207 |
| C8 | C12 | 1.411160 |
| C8 | C13 | 1.410300 |
| C9 | C16 | 1.512248 |
| C9 | H32 | 1.089744 |
| C9 | H33 | 1.086153 |
| C10 | C12 | 1.388607 |
| C10 | H34 | 1.084443 |
| C11 | C13 | 1.391535 |
| C11 | H35 | 1.084500 |
| C14 | C15 | 1.510968 |
| C14 | C19 | 1.502391 |
| C14 | C16 | 1.344225 |
| C15 | C17 | 1.541106 |
| C15 | H37 | 1.092143 |
| C15 | H36 | 1.091943 |
| C16 | H38 | 1.087893 |
| C17 | C20 | 1.508093 |
| C17 | H39 | 1.093762 |
| C17 | H40 | 1.089508 |
| C18 | H42 | 1.091727 |
| C18 | H41 | 1.091710 |
| C18 | H43 | 1.089877 |
| C19 | H44 | 1.092393 |
| C19 | H46 | 1.091580 |
| C19 | H45 | 1.086061 |
| C20 | Ag56 | 2.328541 |
| C20 | C21 | 1.364810 |
| C20 | H47 | 1.089810 |
| C21 | Ag56 | 2.446772 |
| C21 | C22 | 1.507984 |
| C21 | C23 | 1.505204 |
| C22 | H50 | 1.092862 |
| C22 | H51 | 1.090328 |
| C22 | H52 | 1.089126 |
| C23 | H54 | 1.092887 |
| C23 | H53 | 1.090017 |
| C23 | H55 | 1.087479 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1116.88373939 | Eh |
| Nuclear Repulsion | 2423.99793431 | Eh |
| Electronic Energy | -3540.88167369 | Eh |
| One Electron Energy | -6374.56874391 | Eh |
| Two Electron Energy | 2833.68707022 | Eh |
| Potential Energy | -2138.56318682 | Eh |
| Kinetic Energy | 1021.67944744 | Eh |
| Virial Ratio | 2.09318411 | |
| Dispersion correction | -0.029233572 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -115.64097 | 117.10879 | 1.46781 |
| y | -6.29501 | 5.71661 | -0.57840 |
| z | 6.74417 | -7.34584 | -0.60167 |
| μ [Debye] | 4.29182 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1116.88373939 | Eh |
| Nuclear Repulsion | 2423.99793431 | Eh |
| Zero point vibrational energy | 0.49251409 | Eh |
| Dispersion correction | -0.029233572 | Eh |
Report data
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