GENERAL INFO
| Title: | validamycin_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/276070 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H35NO13 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C17 | 1.414459 |
| O1 | C23 | 1.380694 |
| O2 | C19 | 1.399737 |
| O2 | H52 | 0.963242 |
| O3 | C20 | 1.415270 |
| O3 | H53 | 0.961941 |
| O4 | C30 | 1.411089 |
| O4 | C23 | 1.401223 |
| O5 | C22 | 1.400201 |
| O5 | H57 | 0.960525 |
| O6 | C24 | 1.401418 |
| O6 | H60 | 0.972345 |
| O7 | C25 | 1.404875 |
| O7 | H63 | 0.960601 |
| O8 | C26 | 1.406540 |
| O8 | H64 | 0.962652 |
| O9 | C27 | 1.404562 |
| O9 | H65 | 0.961315 |
| O10 | C29 | 1.400471 |
| O10 | H66 | 0.961659 |
| O11 | C31 | 1.413997 |
| O11 | H67 | 0.962166 |
| O12 | C33 | 1.402517 |
| O12 | H68 | 0.969910 |
| O13 | C34 | 1.418561 |
| O13 | H69 | 0.965706 |
| N14 | C21 | 1.461985 |
| N14 | C15 | 1.450514 |
| N14 | H42 | 1.012730 |
| C15 | C19 | 1.532890 |
| C15 | C18 | 1.529255 |
| C15 | H35 | 1.094842 |
| C16 | C17 | 1.537154 |
| C16 | C18 | 1.531272 |
| C16 | C22 | 1.529383 |
| C16 | H36 | 1.093955 |
| C17 | C20 | 1.529760 |
| C17 | H37 | 1.102048 |
| C18 | H38 | 1.095931 |
| C18 | H39 | 1.091965 |
| C19 | C20 | 1.529175 |
| C19 | H40 | 1.106706 |
| C20 | H41 | 1.095643 |
| C21 | C24 | 1.541182 |
| C21 | C28 | 1.499048 |
| C21 | H43 | 1.092312 |
| C22 | H45 | 1.100898 |
| C22 | H44 | 1.095148 |
| C23 | C25 | 1.525522 |
| C23 | H46 | 1.104649 |
| C24 | C26 | 1.523851 |
| C24 | H47 | 1.096758 |
| C25 | C27 | 1.524174 |
| C25 | H48 | 1.100790 |
| C26 | C31 | 1.516229 |
| C26 | H49 | 1.103204 |
| C27 | C29 | 1.526981 |
| C27 | H50 | 1.103661 |
| C28 | C32 | 1.331394 |
| C28 | H51 | 1.084067 |
| C29 | C30 | 1.526094 |
| C29 | H54 | 1.103428 |
| C30 | C33 | 1.518957 |
| C30 | H55 | 1.103392 |
| C31 | C32 | 1.505454 |
| C31 | H56 | 1.102964 |
| C32 | C34 | 1.502745 |
| C33 | H58 | 1.094826 |
| C33 | H59 | 1.094401 |
| C34 | H61 | 1.096302 |
| C34 | H62 | 1.090673 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1816.07282260 | Eh |
| Nuclear Repulsion | 4387.34464057 | Eh |
| Electronic Energy | -6203.41746316 | Eh |
| One Electron Energy | -11223.59786648 | Eh |
| Two Electron Energy | 5020.18040332 | Eh |
| Potential Energy | -3624.63775966 | Eh |
| Kinetic Energy | 1808.56493707 | Eh |
| Virial Ratio | 2.00415129 | |
| Dispersion correction | -0.049034406 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.52685 | 3.79422 | 0.26736 |
| y | -4.26163 | 3.46460 | -0.79703 |
| z | -0.85626 | 1.68535 | 0.82909 |
| μ [Debye] | 3.00118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1816.0728226 | Eh |
| Nuclear Repulsion | 4387.34464057 | Eh |
| Dispersion correction | -0.049034406 | Eh |
Report data
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