GENERAL INFO
| Title: | propoxycarbazone-Na_CONF223_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429556 |
| 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 | O3 | 1.449573 |
| S1 | C13 | 1.770469 |
| S1 | N11 | 1.672889 |
| S1 | O4 | 1.445289 |
| O2 | C14 | 1.301842 |
| O2 | C18 | 1.443873 |
| O5 | C16 | 1.208215 |
| O6 | C17 | 1.205927 |
| O7 | C25 | 1.315160 |
| O7 | C27 | 1.433664 |
| O8 | C25 | 1.205558 |
| N9 | C14 | 1.362762 |
| N9 | C21 | 1.446556 |
| N9 | C16 | 1.372322 |
| N10 | C17 | 1.379719 |
| N10 | C16 | 1.388152 |
| N10 | N12 | 1.379670 |
| N11 | C17 | 1.372521 |
| N11 | H28 | 1.017172 |
| N12 | C14 | 1.285551 |
| C13 | C19 | 1.385527 |
| C13 | C15 | 1.396632 |
| C15 | C22 | 1.387216 |
| C15 | C25 | 1.494271 |
| C18 | H29 | 1.092269 |
| C18 | C20 | 1.509499 |
| C18 | H30 | 1.092405 |
| C19 | C23 | 1.386962 |
| C19 | H31 | 1.079757 |
| C20 | C26 | 1.521360 |
| C20 | H33 | 1.092140 |
| C20 | H32 | 1.092155 |
| C21 | H36 | 1.087025 |
| C21 | H35 | 1.085543 |
| C21 | H34 | 1.087076 |
| C22 | C24 | 1.388432 |
| C22 | H37 | 1.081324 |
| C23 | C24 | 1.383913 |
| C23 | H38 | 1.080666 |
| C24 | H39 | 1.081009 |
| C26 | H40 | 1.089297 |
| C26 | H41 | 1.090951 |
| C26 | H42 | 1.090914 |
| C27 | H44 | 1.085262 |
| C27 | H45 | 1.089374 |
| C27 | H43 | 1.089614 |
Solvation input
| CPCM Dielectric | -0.06129326Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.39720418 | Eh |
| Nuclear Repulsion | 2854.11895235 | Eh |
| Electronic Energy | -4580.51615652 | Eh |
| One Electron Energy | -8041.32079046 | Eh |
| Two Electron Energy | 3460.80463393 | Eh |
| Potential Energy | -3446.57654491 | Eh |
| Kinetic Energy | 1720.17934073 | Eh |
| Virial Ratio | 2.00361466 | |
| Dispersion correction | -0.022535829 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.01375 | -25.03520 | 2.97856 |
| y | -15.96640 | 13.84394 | -2.12246 |
| z | 12.40157 | -8.82838 | 3.57319 |
| μ [Debye] | 12.99660 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39720418 | Eh |
| Final Single Point Energy | -1726.41974001 | |
| CPCM Dielectric | -0.06129326 | Eh |
| Nuclear Repulsion | 2854.11895235 | Eh |
| Dispersion correction | -0.022535829 | Eh |
Report data
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