GENERAL INFO
| Title: | propoxycarbazone-Na_CONF82_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429533 |
| 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 | 1.450386 |
| S1 | N11 | 1.671322 |
| S1 | O3 | 1.445894 |
| S1 | C13 | 1.770055 |
| O2 | C14 | 1.304185 |
| O2 | C18 | 1.444029 |
| O5 | C16 | 1.217341 |
| O6 | C17 | 1.205072 |
| O7 | C27 | 1.433315 |
| O7 | C25 | 1.315650 |
| O8 | C25 | 1.205300 |
| N9 | C21 | 1.447459 |
| N9 | C16 | 1.362167 |
| N9 | C14 | 1.367171 |
| N10 | C16 | 1.383344 |
| N10 | C17 | 1.385730 |
| N10 | N12 | 1.375798 |
| N11 | H28 | 1.021766 |
| N11 | C17 | 1.366963 |
| N12 | C14 | 1.284545 |
| C13 | C19 | 1.385522 |
| C13 | C15 | 1.396100 |
| C15 | C22 | 1.387243 |
| C15 | C25 | 1.494128 |
| C18 | H30 | 1.088479 |
| C18 | H29 | 1.092021 |
| C18 | C20 | 1.514110 |
| C19 | C23 | 1.386666 |
| C19 | H31 | 1.079905 |
| C20 | C26 | 1.522020 |
| C20 | H32 | 1.091138 |
| C20 | H33 | 1.092065 |
| C21 | H35 | 1.086961 |
| C21 | H34 | 1.085397 |
| C21 | H36 | 1.086902 |
| C22 | H37 | 1.081519 |
| C22 | C24 | 1.388369 |
| C23 | C24 | 1.384341 |
| C23 | H38 | 1.080772 |
| C24 | H39 | 1.081079 |
| C26 | H40 | 1.091141 |
| C26 | H41 | 1.089443 |
| C26 | H42 | 1.091119 |
| C27 | H44 | 1.089078 |
| C27 | H45 | 1.088888 |
| C27 | H43 | 1.085231 |
Solvation input
| CPCM Dielectric | -0.05687343Eh |
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 | -1726.39754230 | Eh |
| Nuclear Repulsion | 2842.77371432 | Eh |
| Electronic Energy | -4569.17125662 | Eh |
| One Electron Energy | -8019.48313588 | Eh |
| Two Electron Energy | 3450.31187926 | Eh |
| Potential Energy | -3446.57594216 | Eh |
| Kinetic Energy | 1720.17839986 | Eh |
| Virial Ratio | 2.00361541 | |
| Dispersion correction | -0.022698844 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.56715 | -22.76195 | 2.80520 |
| y | -10.35339 | 9.18152 | -1.17188 |
| z | 2.40413 | 0.36393 | 2.76806 |
| μ [Debye] | 10.45065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.3975423 | Eh |
| Final Single Point Energy | -1726.42024115 | |
| CPCM Dielectric | -0.05687343 | Eh |
| Nuclear Repulsion | 2842.77371432 | Eh |
| Dispersion correction | -0.022698844 | Eh |
Report data
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