GENERAL INFO
| Title: | propoxycarbazone-Na_CONF165_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429673 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O4 | 1.445395 |
| S1 | N11 | 1.676867 |
| S1 | O3 | 1.440025 |
| S1 | C13 | 1.781822 |
| O2 | C14 | 1.310359 |
| O2 | C18 | 1.435815 |
| O5 | C16 | 1.209875 |
| O6 | C17 | 1.196247 |
| O7 | C25 | 1.323596 |
| O7 | C27 | 1.423836 |
| O8 | C25 | 1.199299 |
| N9 | C21 | 1.441071 |
| N9 | C16 | 1.376101 |
| N9 | C14 | 1.366555 |
| N10 | C16 | 1.382880 |
| N10 | C17 | 1.403161 |
| N10 | N12 | 1.374294 |
| N11 | H28 | 1.019624 |
| N11 | C17 | 1.368972 |
| N12 | C14 | 1.279359 |
| C13 | C19 | 1.384837 |
| C13 | C15 | 1.394826 |
| C15 | C25 | 1.494381 |
| C15 | C22 | 1.388712 |
| C18 | C20 | 1.510927 |
| C18 | H29 | 1.092800 |
| C18 | H30 | 1.093530 |
| C19 | C23 | 1.386047 |
| C19 | H31 | 1.079828 |
| C20 | C26 | 1.522245 |
| C20 | H33 | 1.092749 |
| C20 | H32 | 1.092863 |
| C21 | H34 | 1.088520 |
| C21 | H36 | 1.086392 |
| C21 | H35 | 1.088268 |
| C22 | H37 | 1.081498 |
| C22 | C24 | 1.386616 |
| C23 | C24 | 1.383834 |
| C23 | H38 | 1.081274 |
| C24 | H39 | 1.081719 |
| C26 | H40 | 1.089242 |
| C26 | H42 | 1.089386 |
| C26 | H41 | 1.091149 |
| C27 | H43 | 1.089704 |
| C27 | H45 | 1.086277 |
| C27 | H44 | 1.090455 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37117548 | Eh |
| Nuclear Repulsion | 2826.89161101 | Eh |
| Electronic Energy | -4553.26278648 | Eh |
| One Electron Energy | -7986.18222020 | Eh |
| Two Electron Energy | 3432.91943371 | Eh |
| Potential Energy | -3446.60288617 | Eh |
| Kinetic Energy | 1720.23171069 | Eh |
| Virial Ratio | 2.00356898 | |
| Dispersion correction | -0.022385387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.31437 | -28.06064 | 2.25373 |
| y | -10.91398 | 9.75221 | -1.16176 |
| z | 10.65422 | -8.88625 | 1.76797 |
| μ [Debye] | 7.85688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37117548 | Eh |
| Final Single Point Energy | -1726.39356087 | |
| Nuclear Repulsion | 2826.89161101 | Eh |
| Dispersion correction | -0.022385387 | Eh |
Report data
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