GENERAL INFO
| Title: | propoxycarbazone-Na_CONF142_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429579 |
| 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 | 1.672391 |
| S1 | O4 | 1.450434 |
| S1 | O3 | 1.446090 |
| S1 | C13 | 1.772753 |
| O2 | C14 | 1.301436 |
| O2 | C18 | 1.444161 |
| O5 | C16 | 1.218272 |
| O6 | C17 | 1.204873 |
| O7 | C25 | 1.315806 |
| O7 | C27 | 1.432763 |
| O8 | C25 | 1.204856 |
| N9 | C21 | 1.447311 |
| N9 | C16 | 1.361045 |
| N9 | C14 | 1.367295 |
| N10 | C16 | 1.382707 |
| N10 | C17 | 1.386470 |
| N10 | N12 | 1.376452 |
| N11 | H28 | 1.021561 |
| N11 | C17 | 1.366662 |
| N12 | C14 | 1.284947 |
| C13 | C15 | 1.397078 |
| C13 | C19 | 1.386684 |
| C15 | C25 | 1.493112 |
| C15 | C22 | 1.387893 |
| C18 | C20 | 1.508432 |
| C18 | H29 | 1.091500 |
| C18 | H30 | 1.092359 |
| C19 | H31 | 1.079602 |
| C19 | C23 | 1.386187 |
| C20 | H33 | 1.092576 |
| C20 | H32 | 1.092204 |
| C20 | C26 | 1.521028 |
| C21 | H35 | 1.087057 |
| C21 | H34 | 1.085356 |
| C21 | H36 | 1.086754 |
| C22 | H37 | 1.081476 |
| C22 | C24 | 1.387336 |
| C23 | H38 | 1.080717 |
| C23 | C24 | 1.384228 |
| C24 | H39 | 1.080995 |
| C26 | H40 | 1.090095 |
| C26 | H42 | 1.089818 |
| C26 | H41 | 1.091429 |
| C27 | H43 | 1.084818 |
| C27 | H44 | 1.088791 |
| C27 | H45 | 1.089149 |
Solvation input
| CPCM Dielectric | -0.05713873Eh |
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 | -1726.39864794 | Eh |
| Nuclear Repulsion | 2857.32016334 | Eh |
| Electronic Energy | -4583.71881127 | Eh |
| One Electron Energy | -8046.90780320 | Eh |
| Two Electron Energy | 3463.18899193 | Eh |
| Potential Energy | -3446.57996895 | Eh |
| Kinetic Energy | 1720.18132101 | Eh |
| Virial Ratio | 2.00361434 | |
| Dispersion correction | -0.023760548 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.46867 | -30.40668 | 5.06199 |
| y | -10.28918 | 8.59366 | -1.69552 |
| z | 7.38572 | -5.88860 | 1.49712 |
| μ [Debye] | 14.09263 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39864794 | Eh |
| Final Single Point Energy | -1726.42240849 | |
| CPCM Dielectric | -0.05713873 | Eh |
| Nuclear Repulsion | 2857.32016334 | Eh |
| Dispersion correction | -0.023760548 | Eh |
Report data
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