GENERAL INFO
| Title: | propoxycarbazone-Na_CONF39_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429663 |
| 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 | N11 | 1.676196 |
| S1 | O3 | 1.445224 |
| S1 | C13 | 1.781577 |
| S1 | O4 | 1.440106 |
| O2 | C14 | 1.311117 |
| O2 | C18 | 1.436199 |
| O5 | C16 | 1.209891 |
| O6 | C17 | 1.196358 |
| O7 | C27 | 1.423612 |
| O7 | C25 | 1.323486 |
| O8 | C25 | 1.199177 |
| N9 | C14 | 1.366487 |
| N9 | C21 | 1.441421 |
| N9 | C16 | 1.375963 |
| N10 | C16 | 1.382669 |
| N10 | C17 | 1.403120 |
| N10 | N12 | 1.374218 |
| N11 | H28 | 1.019717 |
| N11 | C17 | 1.368807 |
| N12 | C14 | 1.279713 |
| C13 | C19 | 1.384999 |
| C13 | C15 | 1.394698 |
| C15 | C22 | 1.388678 |
| C15 | C25 | 1.494592 |
| C18 | H29 | 1.090031 |
| C18 | H30 | 1.092915 |
| C18 | C20 | 1.516103 |
| C19 | C23 | 1.386001 |
| C19 | H31 | 1.079844 |
| C20 | C26 | 1.522939 |
| C20 | H33 | 1.090919 |
| C20 | H32 | 1.092618 |
| C21 | H35 | 1.088191 |
| C21 | H36 | 1.088377 |
| C21 | H34 | 1.086321 |
| C22 | C24 | 1.386575 |
| C22 | H37 | 1.081490 |
| C23 | H38 | 1.081266 |
| C23 | C24 | 1.383844 |
| C24 | H39 | 1.081712 |
| C26 | H41 | 1.090583 |
| C26 | H40 | 1.088777 |
| C26 | H42 | 1.091305 |
| C27 | H45 | 1.089567 |
| C27 | H44 | 1.090326 |
| C27 | H43 | 1.086127 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37088352 | Eh |
| Nuclear Repulsion | 2834.67506915 | Eh |
| Electronic Energy | -4561.04595267 | Eh |
| One Electron Energy | -8001.80782616 | Eh |
| Two Electron Energy | 3440.76187350 | Eh |
| Potential Energy | -3446.60289036 | Eh |
| Kinetic Energy | 1720.23200684 | Eh |
| Virial Ratio | 2.00356863 | |
| Dispersion correction | -0.022463616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.66964 | -22.12867 | 1.54097 |
| y | -10.02797 | 9.52473 | -0.50324 |
| z | -10.65879 | 8.34235 | -2.31645 |
| μ [Debye] | 7.18649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37088352 | Eh |
| Final Single Point Energy | -1726.39334713 | |
| Nuclear Repulsion | 2834.67506915 | Eh |
| Dispersion correction | -0.022463616 | Eh |
Report data
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