GENERAL INFO
| Title: | propoxycarbazone-Na_CONF165_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429573 |
| 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 | O3 | 1.446386 |
| S1 | O4 | 1.451054 |
| S1 | N11 | 1.671947 |
| S1 | C13 | 1.774078 |
| O2 | C14 | 1.301419 |
| O2 | C18 | 1.443468 |
| O5 | C16 | 1.217244 |
| O6 | C17 | 1.205291 |
| O7 | C27 | 1.433424 |
| O7 | C25 | 1.315897 |
| O8 | C25 | 1.205615 |
| N9 | C21 | 1.447199 |
| N9 | C16 | 1.361293 |
| N9 | C14 | 1.366934 |
| N10 | C16 | 1.384382 |
| N10 | C17 | 1.385598 |
| N10 | N12 | 1.377066 |
| N11 | H28 | 1.022534 |
| N11 | C17 | 1.367489 |
| N12 | C14 | 1.284953 |
| C13 | C15 | 1.397146 |
| C13 | C19 | 1.385406 |
| C15 | C22 | 1.387839 |
| C15 | C25 | 1.492456 |
| C18 | C20 | 1.508520 |
| C18 | H29 | 1.091492 |
| C18 | H30 | 1.092482 |
| C19 | H31 | 1.079766 |
| C19 | C23 | 1.386752 |
| C20 | C26 | 1.521011 |
| C20 | H33 | 1.092575 |
| C20 | H32 | 1.092215 |
| C21 | H34 | 1.087096 |
| C21 | H36 | 1.085389 |
| C21 | H35 | 1.086740 |
| C22 | H37 | 1.081342 |
| C22 | C24 | 1.388072 |
| C23 | H38 | 1.080714 |
| C23 | C24 | 1.383770 |
| C24 | H39 | 1.081009 |
| C26 | H40 | 1.090047 |
| C26 | H42 | 1.089822 |
| C26 | H41 | 1.091438 |
| C27 | H43 | 1.089045 |
| C27 | H45 | 1.085196 |
| C27 | H44 | 1.089056 |
Solvation input
| CPCM Dielectric | -0.05735666Eh |
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 | -1726.39813449 | Eh |
| Nuclear Repulsion | 2858.60824822 | Eh |
| Electronic Energy | -4585.00638271 | Eh |
| One Electron Energy | -8051.03831774 | Eh |
| Two Electron Energy | 3466.03193503 | Eh |
| Potential Energy | -3446.58165578 | Eh |
| Kinetic Energy | 1720.18352129 | Eh |
| Virial Ratio | 2.00361276 | |
| Dispersion correction | -0.023074510 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.15868 | -27.88154 | 3.27714 |
| y | -11.21683 | 9.34819 | -1.86865 |
| z | 13.03656 | -10.02954 | 3.00702 |
| μ [Debye] | 12.26235 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39813449 | Eh |
| Final Single Point Energy | -1726.421209 | |
| CPCM Dielectric | -0.05735666 | Eh |
| Nuclear Repulsion | 2858.60824822 | Eh |
| Dispersion correction | -0.023074510 | Eh |
Report data
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