GENERAL INFO
| Title: | validamycin_CONF88_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400699 |
| 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 | 1.376958 |
| O1 | C17 | 1.415467 |
| O2 | H52 | 0.962980 |
| O2 | C19 | 1.402519 |
| O3 | C20 | 1.406857 |
| O3 | H53 | 0.966776 |
| O4 | C30 | 1.421697 |
| O4 | C23 | 1.413682 |
| O5 | C22 | 1.411340 |
| O5 | H57 | 0.960990 |
| O6 | H60 | 0.972643 |
| O6 | C24 | 1.404001 |
| O7 | C25 | 1.397302 |
| O7 | H63 | 0.971612 |
| O8 | H64 | 0.962560 |
| O8 | C26 | 1.404375 |
| O9 | C27 | 1.403733 |
| O9 | H65 | 0.961745 |
| O10 | H66 | 0.961301 |
| O10 | C29 | 1.401181 |
| O11 | H67 | 0.961594 |
| O11 | C31 | 1.405699 |
| O12 | H68 | 0.960584 |
| O12 | C33 | 1.399690 |
| O13 | H69 | 0.960167 |
| O13 | C34 | 1.401161 |
| N14 | C15 | 1.456914 |
| N14 | C21 | 1.466290 |
| N14 | H42 | 1.013808 |
| C15 | C19 | 1.523062 |
| C15 | H35 | 1.100953 |
| C15 | C18 | 1.526967 |
| C16 | C17 | 1.527027 |
| C16 | C22 | 1.530033 |
| C16 | C18 | 1.528850 |
| C16 | H36 | 1.095694 |
| C17 | C20 | 1.528977 |
| C17 | H37 | 1.102750 |
| C18 | H39 | 1.092644 |
| C18 | H38 | 1.095886 |
| C19 | H40 | 1.103040 |
| C19 | C20 | 1.526145 |
| C20 | H41 | 1.100213 |
| C21 | C24 | 1.536296 |
| C21 | H43 | 1.094815 |
| C21 | C28 | 1.500065 |
| C22 | H45 | 1.097889 |
| C22 | H44 | 1.092833 |
| C23 | H46 | 1.105337 |
| C23 | C25 | 1.525234 |
| C24 | H47 | 1.096363 |
| C24 | C26 | 1.521483 |
| C25 | C27 | 1.519566 |
| C25 | H48 | 1.102626 |
| C26 | H49 | 1.104317 |
| C26 | C31 | 1.518261 |
| C27 | H50 | 1.104107 |
| C27 | C29 | 1.520938 |
| C28 | H51 | 1.084418 |
| C28 | C32 | 1.332188 |
| C29 | H54 | 1.100390 |
| C29 | C30 | 1.526752 |
| C30 | C33 | 1.520645 |
| C30 | H55 | 1.102144 |
| C31 | C32 | 1.507361 |
| C31 | H56 | 1.104494 |
| C32 | C34 | 1.507813 |
| C33 | H58 | 1.089684 |
| C33 | H59 | 1.100623 |
| C34 | H61 | 1.095598 |
| C34 | H62 | 1.094385 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1816.08002949 | Eh |
| Nuclear Repulsion | 4108.64792890 | Eh |
| Electronic Energy | -5924.72795839 | Eh |
| One Electron Energy | -10664.87021709 | Eh |
| Two Electron Energy | 4740.14225870 | Eh |
| Potential Energy | -3624.66081024 | Eh |
| Kinetic Energy | 1808.58078075 | Eh |
| Virial Ratio | 2.00414648 | |
| Dispersion correction | -0.042858484 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.15268 | 4.11036 | -0.04233 |
| y | -6.54274 | 5.39985 | -1.14288 |
| z | 3.16612 | -3.08352 | 0.08260 |
| μ [Debye] | 2.91454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1816.08002949 | Eh |
| Final Single Point Energy | -1816.12288797 | |
| Nuclear Repulsion | 4108.6479289 | Eh |
| Dispersion correction | -0.042858484 | Eh |
Report data
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