GENERAL INFO
| Title: | propoxycarbazone-Na_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429564 |
| 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 | 1.450523 |
| S1 | N11 | 1.672113 |
| S1 | O3 | 1.446257 |
| S1 | C13 | 1.772122 |
| O2 | C18 | 1.445336 |
| O2 | C14 | 1.302974 |
| O5 | C16 | 1.218432 |
| O6 | C17 | 1.204742 |
| O7 | C25 | 1.315894 |
| O7 | C27 | 1.432428 |
| O8 | C25 | 1.204867 |
| N9 | C21 | 1.447450 |
| N9 | C14 | 1.367831 |
| N9 | C16 | 1.361316 |
| N10 | C17 | 1.386638 |
| N10 | C16 | 1.382480 |
| N10 | N12 | 1.375972 |
| N11 | H28 | 1.021479 |
| N11 | C17 | 1.366282 |
| N12 | C14 | 1.284687 |
| C13 | C19 | 1.386617 |
| C13 | C15 | 1.396976 |
| C15 | C22 | 1.387740 |
| C15 | C25 | 1.493192 |
| C18 | C20 | 1.513016 |
| C18 | H30 | 1.088401 |
| C18 | H29 | 1.091247 |
| C19 | C23 | 1.386171 |
| C19 | H31 | 1.079636 |
| C20 | C26 | 1.520464 |
| C20 | H33 | 1.091110 |
| C20 | H32 | 1.092937 |
| C21 | H35 | 1.086876 |
| C21 | H34 | 1.085356 |
| C21 | H36 | 1.086960 |
| C22 | C24 | 1.387464 |
| C22 | H37 | 1.081559 |
| C23 | C24 | 1.384304 |
| C23 | H38 | 1.080743 |
| C24 | H39 | 1.081003 |
| C26 | H42 | 1.091310 |
| C26 | H40 | 1.089804 |
| C26 | H41 | 1.090524 |
| C27 | H45 | 1.089228 |
| C27 | H43 | 1.085032 |
| C27 | H44 | 1.088737 |
Solvation input
| CPCM Dielectric | -0.05629922Eh |
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 | -1726.39712775 | Eh |
| Nuclear Repulsion | 2872.37223523 | Eh |
| Electronic Energy | -4598.76936298 | Eh |
| One Electron Energy | -8077.15530601 | Eh |
| Two Electron Energy | 3478.38594303 | Eh |
| Potential Energy | -3446.57946633 | Eh |
| Kinetic Energy | 1720.18233859 | Eh |
| Virial Ratio | 2.00361287 | |
| Dispersion correction | -0.024276791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.87337 | -27.03587 | 4.83750 |
| y | -5.60188 | 4.21953 | -1.38235 |
| z | -0.51453 | 2.35641 | 1.84188 |
| μ [Debye] | 13.61817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39712775 | Eh |
| Final Single Point Energy | -1726.42140454 | |
| CPCM Dielectric | -0.05629922 | Eh |
| Nuclear Repulsion | 2872.37223523 | Eh |
| Dispersion correction | -0.024276791 | Eh |
Report data
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