GENERAL INFO
| Title: | validamycin_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400693 |
| 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 | 1.381349 |
| O1 | C17 | 1.423515 |
| O2 | H52 | 0.963802 |
| O2 | C19 | 1.412566 |
| O3 | C20 | 1.415878 |
| O3 | H53 | 0.967152 |
| O4 | C30 | 1.419250 |
| O4 | C23 | 1.413221 |
| O5 | C22 | 1.418395 |
| O5 | H57 | 0.963860 |
| O6 | H60 | 0.974010 |
| O6 | C24 | 1.410155 |
| O7 | C25 | 1.406631 |
| O7 | H63 | 0.977102 |
| O8 | H64 | 0.963397 |
| O8 | C26 | 1.412377 |
| O9 | C27 | 1.412338 |
| O9 | H65 | 0.962727 |
| O10 | H66 | 0.962802 |
| O10 | C29 | 1.410403 |
| O11 | H67 | 0.962794 |
| O11 | C31 | 1.415489 |
| O12 | H68 | 0.962836 |
| O12 | C33 | 1.410971 |
| O13 | C34 | 1.416526 |
| O13 | H69 | 0.962633 |
| N14 | C15 | 1.460067 |
| N14 | C21 | 1.464332 |
| N14 | H42 | 1.013366 |
| C15 | C19 | 1.522289 |
| C15 | H35 | 1.099755 |
| C15 | C18 | 1.524291 |
| C16 | C17 | 1.526358 |
| C16 | C22 | 1.528257 |
| C16 | C18 | 1.528270 |
| C16 | H36 | 1.095884 |
| C17 | C20 | 1.530448 |
| C17 | H37 | 1.100321 |
| C18 | H39 | 1.092228 |
| C18 | H38 | 1.095065 |
| C19 | H40 | 1.100731 |
| C19 | C20 | 1.525581 |
| C20 | H41 | 1.098514 |
| C21 | H43 | 1.093739 |
| C21 | C24 | 1.532847 |
| C21 | C28 | 1.498737 |
| C22 | H45 | 1.096315 |
| C22 | H44 | 1.092477 |
| C23 | H46 | 1.102848 |
| C23 | C25 | 1.525746 |
| C24 | H47 | 1.096139 |
| C24 | C26 | 1.524392 |
| C25 | C27 | 1.522953 |
| C25 | H48 | 1.101423 |
| C26 | H49 | 1.101672 |
| C26 | C31 | 1.521056 |
| C27 | H50 | 1.100971 |
| C27 | C29 | 1.524764 |
| C28 | H51 | 1.085925 |
| C28 | C32 | 1.332518 |
| C29 | H54 | 1.099055 |
| C29 | C30 | 1.528232 |
| C30 | C33 | 1.517915 |
| C30 | H55 | 1.101005 |
| C31 | C32 | 1.507754 |
| C31 | H56 | 1.101011 |
| C32 | C34 | 1.505070 |
| C33 | H58 | 1.089959 |
| C33 | H59 | 1.097263 |
| C34 | H62 | 1.095187 |
| C34 | H61 | 1.091235 |
Solvation input
| CPCM Dielectric | -0.09946483Eh |
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 | -1816.14845330 | Eh |
| Nuclear Repulsion | 4086.47489007 | Eh |
| Electronic Energy | -5902.62334336 | Eh |
| One Electron Energy | -10620.63367558 | Eh |
| Two Electron Energy | 4718.01033222 | Eh |
| Potential Energy | -3624.50898870 | Eh |
| Kinetic Energy | 1808.36053541 | Eh |
| Virial Ratio | 2.00430662 | |
| Dispersion correction | -0.042923400 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.81747 | 3.61318 | -0.20429 |
| y | -6.66268 | 5.18133 | -1.48135 |
| z | 3.89610 | -3.49083 | 0.40527 |
| μ [Debye] | 3.93804 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1816.1484533 | Eh |
| Final Single Point Energy | -1816.1913767 | |
| CPCM Dielectric | -0.09946483 | Eh |
| Nuclear Repulsion | 4086.47489007 | Eh |
| Dispersion correction | -0.042923400 | Eh |
Report data
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