GENERAL INFO
| Title: | propoxycarbazone-Na_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429552 |
| 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 | 1.671809 |
| S1 | O4 | 1.450851 |
| S1 | O3 | 1.446193 |
| S1 | C13 | 1.771730 |
| O2 | C14 | 1.303218 |
| O2 | C18 | 1.445557 |
| O5 | C16 | 1.218012 |
| O6 | C17 | 1.204707 |
| O7 | C25 | 1.315661 |
| O7 | C27 | 1.432550 |
| O8 | C25 | 1.204463 |
| N9 | C21 | 1.447336 |
| N9 | C16 | 1.361204 |
| N9 | C14 | 1.367442 |
| N10 | C16 | 1.382395 |
| N10 | C17 | 1.386694 |
| N10 | N12 | 1.375913 |
| N11 | H28 | 1.021641 |
| N11 | C17 | 1.366447 |
| N12 | C14 | 1.284748 |
| C13 | C15 | 1.396598 |
| C13 | C19 | 1.386481 |
| C15 | C25 | 1.493354 |
| C15 | C22 | 1.387635 |
| C18 | C20 | 1.513322 |
| C18 | H29 | 1.088269 |
| C18 | H30 | 1.091049 |
| C19 | H31 | 1.079548 |
| C19 | C23 | 1.386193 |
| C20 | H32 | 1.091255 |
| C20 | C26 | 1.520416 |
| C20 | H33 | 1.092582 |
| C21 | H36 | 1.087060 |
| C21 | H35 | 1.085174 |
| C21 | H34 | 1.086519 |
| C22 | H37 | 1.081431 |
| C22 | C24 | 1.387463 |
| C23 | H38 | 1.080703 |
| C23 | C24 | 1.384270 |
| C24 | H39 | 1.080965 |
| C26 | H42 | 1.089692 |
| C26 | H40 | 1.091039 |
| C26 | H41 | 1.090289 |
| C27 | H45 | 1.084116 |
| C27 | H43 | 1.088117 |
| C27 | H44 | 1.088484 |
Solvation input
| CPCM Dielectric | -0.05664936Eh |
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 | -1726.39700246 | Eh |
| Nuclear Repulsion | 2887.17430809 | Eh |
| Electronic Energy | -4613.57131054 | Eh |
| One Electron Energy | -8106.63916399 | Eh |
| Two Electron Energy | 3493.06785345 | Eh |
| Potential Energy | -3446.59172524 | Eh |
| Kinetic Energy | 1720.19472278 | Eh |
| Virial Ratio | 2.00360557 | |
| Dispersion correction | -0.024506779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.90294 | -25.86095 | 5.04199 |
| y | -11.00456 | 9.35011 | -1.65445 |
| z | 9.04383 | -7.61134 | 1.43249 |
| μ [Debye] | 13.97085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39700246 | Eh |
| Final Single Point Energy | -1726.42150924 | |
| CPCM Dielectric | -0.05664936 | Eh |
| Nuclear Repulsion | 2887.17430809 | Eh |
| Dispersion correction | -0.024506779 | Eh |
Report data
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