GENERAL INFO
| Title: | propoxycarbazone-Na_CONF92_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429530 |
| 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 | 1.672039 |
| S1 | O4 | 1.450358 |
| S1 | O3 | 1.446080 |
| S1 | C13 | 1.772813 |
| O2 | C14 | 1.303156 |
| O2 | C18 | 1.448026 |
| O5 | C16 | 1.218258 |
| O6 | C17 | 1.204821 |
| O7 | C25 | 1.315659 |
| O7 | C27 | 1.432436 |
| O8 | C25 | 1.204936 |
| N9 | C21 | 1.447455 |
| N9 | C16 | 1.361372 |
| N9 | C14 | 1.368187 |
| N10 | C16 | 1.382130 |
| N10 | C17 | 1.386314 |
| N10 | N12 | 1.376034 |
| N11 | H28 | 1.021371 |
| N11 | C17 | 1.366734 |
| N12 | C14 | 1.284658 |
| C13 | C15 | 1.397305 |
| C13 | C19 | 1.386722 |
| C15 | C25 | 1.493234 |
| C15 | C22 | 1.387831 |
| C18 | C20 | 1.511595 |
| C18 | H29 | 1.088277 |
| C18 | H30 | 1.090118 |
| C19 | H31 | 1.079651 |
| C19 | C23 | 1.386234 |
| C20 | C26 | 1.520824 |
| C20 | H33 | 1.092574 |
| C20 | H32 | 1.092916 |
| C21 | H34 | 1.086887 |
| C21 | H36 | 1.085349 |
| C21 | H35 | 1.086837 |
| C22 | H37 | 1.081512 |
| C22 | C24 | 1.387348 |
| C23 | H38 | 1.080781 |
| C23 | C24 | 1.384179 |
| C24 | H39 | 1.081002 |
| C26 | H41 | 1.090205 |
| C26 | H42 | 1.090953 |
| C26 | H40 | 1.090376 |
| C27 | H43 | 1.084887 |
| C27 | H44 | 1.088628 |
| C27 | H45 | 1.089090 |
Solvation input
| CPCM Dielectric | -0.05649102Eh |
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 | -1726.39624827 | Eh |
| Nuclear Repulsion | 2892.93787524 | Eh |
| Electronic Energy | -4619.33412351 | Eh |
| One Electron Energy | -8118.29498916 | Eh |
| Two Electron Energy | 3498.96086565 | Eh |
| Potential Energy | -3446.57575103 | Eh |
| Kinetic Energy | 1720.17950276 | Eh |
| Virial Ratio | 2.00361401 | |
| Dispersion correction | -0.024653265 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.82964 | -23.70527 | 5.12437 |
| y | -11.18745 | 9.64407 | -1.54338 |
| z | 8.24569 | -6.82969 | 1.41600 |
| μ [Debye] | 14.07115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39624827 | Eh |
| Final Single Point Energy | -1726.42090153 | |
| CPCM Dielectric | -0.05649102 | Eh |
| Nuclear Repulsion | 2892.93787524 | Eh |
| Dispersion correction | -0.024653265 | Eh |
Report data
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