GENERAL INFO
| Title: | validamycin_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400694 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H35NO13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C23 | 1.380070 |
| O1 | C17 | 1.423896 |
| O2 | H52 | 0.963762 |
| O2 | C19 | 1.412630 |
| O3 | C20 | 1.415742 |
| O3 | H53 | 0.967445 |
| O4 | C30 | 1.416449 |
| O4 | C23 | 1.414658 |
| O5 | H57 | 0.963582 |
| O5 | C22 | 1.418504 |
| O6 | H60 | 0.973839 |
| O6 | C24 | 1.410035 |
| O7 | C25 | 1.406433 |
| O7 | H63 | 0.976780 |
| O8 | H64 | 0.962854 |
| O8 | C26 | 1.412366 |
| O9 | C27 | 1.411428 |
| O9 | H65 | 0.962125 |
| O10 | H66 | 0.962863 |
| O10 | C29 | 1.413821 |
| O11 | H67 | 0.962506 |
| O11 | C31 | 1.415494 |
| O12 | C33 | 1.410190 |
| O12 | H68 | 0.964596 |
| O13 | C34 | 1.416124 |
| O13 | H69 | 0.962319 |
| N14 | C15 | 1.459904 |
| N14 | C21 | 1.464020 |
| N14 | H42 | 1.013434 |
| C15 | C19 | 1.522438 |
| C15 | H35 | 1.099815 |
| C15 | C18 | 1.524300 |
| C16 | C17 | 1.526374 |
| C16 | C22 | 1.528070 |
| C16 | C18 | 1.527707 |
| C16 | H36 | 1.095502 |
| C17 | C20 | 1.530922 |
| C17 | H37 | 1.100286 |
| C18 | H39 | 1.092073 |
| C18 | H38 | 1.095010 |
| C19 | H40 | 1.100652 |
| C19 | C20 | 1.525545 |
| C20 | H41 | 1.098442 |
| C21 | H43 | 1.093632 |
| C21 | C24 | 1.533070 |
| C21 | C28 | 1.498621 |
| C22 | H45 | 1.096174 |
| C22 | H44 | 1.092277 |
| C23 | H46 | 1.102589 |
| C23 | C25 | 1.526317 |
| C24 | H47 | 1.096115 |
| C24 | C26 | 1.524674 |
| C25 | C27 | 1.523403 |
| C25 | H48 | 1.101283 |
| C26 | H49 | 1.101621 |
| C26 | C31 | 1.520885 |
| C27 | H50 | 1.100631 |
| C27 | C29 | 1.523681 |
| C28 | H51 | 1.085819 |
| C28 | C32 | 1.332443 |
| C29 | C30 | 1.528759 |
| C29 | H54 | 1.099410 |
| C30 | C33 | 1.525658 |
| C30 | H55 | 1.100579 |
| C31 | C32 | 1.507681 |
| C31 | H56 | 1.100943 |
| C32 | C34 | 1.504594 |
| C33 | H58 | 1.092587 |
| C33 | H59 | 1.098127 |
| C34 | H62 | 1.094903 |
| C34 | H61 | 1.090904 |
Solvation input
| CPCM Dielectric | -0.09721127Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1816.14705825 | Eh |
| Nuclear Repulsion | 4078.52740598 | Eh |
| Electronic Energy | -5894.67446423 | Eh |
| One Electron Energy | -10604.72964307 | Eh |
| Two Electron Energy | 4710.05517884 | Eh |
| Potential Energy | -3624.52422466 | Eh |
| Kinetic Energy | 1808.37716641 | Eh |
| Virial Ratio | 2.00429661 | |
| Dispersion correction | -0.042782610 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.77050 | 4.16318 | 0.39268 |
| y | -6.03186 | 4.89660 | -1.13526 |
| z | 2.18458 | -2.86131 | -0.67673 |
| μ [Debye] | 3.50454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1816.14705825 | Eh |
| Final Single Point Energy | -1816.18984086 | |
| CPCM Dielectric | -0.09721127 | Eh |
| Nuclear Repulsion | 4078.52740598 | Eh |
| Dispersion correction | -0.042782610 | Eh |
Report data
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