GENERAL INFO
| Title: | validamycin_CONF88_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400692 |
| 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 | 1.380881 |
| O1 | C17 | 1.423907 |
| O2 | H52 | 0.963718 |
| O2 | C19 | 1.412751 |
| O3 | H53 | 0.967474 |
| O3 | C20 | 1.415736 |
| O4 | C30 | 1.418706 |
| O4 | C23 | 1.413407 |
| O5 | C22 | 1.419089 |
| O5 | H57 | 0.964124 |
| O6 | H60 | 0.974798 |
| O6 | C24 | 1.410851 |
| O7 | C25 | 1.407033 |
| O7 | H63 | 0.976864 |
| O8 | H64 | 0.963563 |
| O8 | C26 | 1.413166 |
| O9 | C27 | 1.412377 |
| O9 | H65 | 0.962904 |
| O10 | H66 | 0.962820 |
| O10 | C29 | 1.410497 |
| O11 | H67 | 0.962603 |
| O11 | C31 | 1.415207 |
| O12 | H68 | 0.963385 |
| O12 | C33 | 1.411647 |
| O13 | H69 | 0.963452 |
| O13 | C34 | 1.409657 |
| N14 | C21 | 1.464649 |
| N14 | C15 | 1.459778 |
| N14 | H42 | 1.013442 |
| C15 | C18 | 1.524229 |
| C15 | C19 | 1.522042 |
| C15 | H35 | 1.099769 |
| C16 | C22 | 1.528384 |
| C16 | C17 | 1.526139 |
| C16 | C18 | 1.528082 |
| C16 | H36 | 1.095664 |
| C17 | H37 | 1.100340 |
| C17 | C20 | 1.530727 |
| C18 | H38 | 1.095005 |
| C18 | H39 | 1.092216 |
| C19 | H40 | 1.100550 |
| C19 | C20 | 1.525364 |
| C20 | H41 | 1.098663 |
| C21 | C24 | 1.532920 |
| C21 | H43 | 1.093949 |
| C21 | C28 | 1.498883 |
| C22 | H44 | 1.092669 |
| C22 | H45 | 1.096296 |
| C23 | H46 | 1.102930 |
| C23 | C25 | 1.525143 |
| C24 | H47 | 1.096196 |
| C24 | C26 | 1.523122 |
| C25 | C27 | 1.522881 |
| C25 | H48 | 1.101489 |
| C26 | H49 | 1.101604 |
| C26 | C31 | 1.521206 |
| C27 | C29 | 1.524608 |
| C27 | H50 | 1.100845 |
| C28 | H51 | 1.084512 |
| C28 | C32 | 1.332103 |
| C29 | C30 | 1.527984 |
| C29 | H54 | 1.098934 |
| C30 | C33 | 1.518395 |
| C30 | H55 | 1.101195 |
| C31 | C32 | 1.508169 |
| C31 | H56 | 1.101692 |
| C32 | C34 | 1.507701 |
| C33 | H59 | 1.097982 |
| C33 | H58 | 1.090606 |
| C34 | H61 | 1.095719 |
| C34 | H62 | 1.094922 |
Solvation input
| CPCM Dielectric | -0.10042233Eh |
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 | -1816.14849653 | Eh |
| Nuclear Repulsion | 4096.09990661 | Eh |
| Electronic Energy | -5912.24840314 | Eh |
| One Electron Energy | -10639.95106229 | Eh |
| Two Electron Energy | 4727.70265915 | Eh |
| Potential Energy | -3624.49158668 | Eh |
| Kinetic Energy | 1808.34309016 | Eh |
| Virial Ratio | 2.00431633 | |
| Dispersion correction | -0.042813253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.11917 | 3.91171 | -0.20746 |
| y | -6.26836 | 4.77789 | -1.49047 |
| z | 3.77071 | -3.16695 | 0.60376 |
| μ [Debye] | 4.12138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1816.14849653 | Eh |
| Final Single Point Energy | -1816.19130978 | |
| CPCM Dielectric | -0.10042233 | Eh |
| Nuclear Repulsion | 4096.09990661 | Eh |
| Dispersion correction | -0.042813253 | Eh |
Report data
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