GENERAL INFO
| Title: | propoxycarbazone-Na_CONF298_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429611 |
| 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 | 1.450222 |
| S1 | N11 | 1.669882 |
| S1 | O3 | 1.444981 |
| S1 | C13 | 1.775161 |
| O2 | C18 | 1.442207 |
| O2 | C14 | 1.300992 |
| O5 | C16 | 1.205081 |
| O6 | C17 | 1.204206 |
| O7 | C25 | 1.317688 |
| O7 | C27 | 1.429371 |
| O8 | C25 | 1.202150 |
| N9 | C14 | 1.361310 |
| N9 | C16 | 1.375939 |
| N9 | C21 | 1.444806 |
| N10 | N12 | 1.380627 |
| N10 | C16 | 1.388208 |
| N10 | C17 | 1.382204 |
| N11 | H28 | 1.015529 |
| N11 | C17 | 1.368373 |
| N12 | C14 | 1.285722 |
| C13 | C15 | 1.397273 |
| C13 | C19 | 1.386277 |
| C15 | C25 | 1.493467 |
| C15 | C22 | 1.387581 |
| C18 | C20 | 1.509439 |
| C18 | H29 | 1.092469 |
| C18 | H30 | 1.092889 |
| C19 | H31 | 1.080128 |
| C19 | C23 | 1.386566 |
| C20 | H33 | 1.092985 |
| C20 | H32 | 1.092646 |
| C20 | C26 | 1.521312 |
| C21 | H36 | 1.086158 |
| C21 | H34 | 1.088131 |
| C21 | H35 | 1.087815 |
| C22 | H37 | 1.081989 |
| C22 | C24 | 1.387543 |
| C23 | H38 | 1.081217 |
| C23 | C24 | 1.384102 |
| C24 | H39 | 1.081500 |
| C26 | H40 | 1.090283 |
| C26 | H41 | 1.090442 |
| C26 | H42 | 1.091813 |
| C27 | H45 | 1.089513 |
| C27 | H43 | 1.089632 |
| C27 | H44 | 1.086759 |
Solvation input
| CPCM Dielectric | -0.05249172Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.39920911 | Eh |
| Nuclear Repulsion | 2864.25408790 | Eh |
| Electronic Energy | -4590.65329702 | Eh |
| One Electron Energy | -8060.13691784 | Eh |
| Two Electron Energy | 3469.48362082 | Eh |
| Potential Energy | -3446.58534359 | Eh |
| Kinetic Energy | 1720.18613448 | Eh |
| Virial Ratio | 2.00361186 | |
| Dispersion correction | -0.023992859 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.09359 | -28.94149 | 4.15210 |
| y | 6.56482 | -6.96483 | -0.40001 |
| z | 9.54796 | -7.57563 | 1.97233 |
| μ [Debye] | 11.72815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39920911 | Eh |
| Final Single Point Energy | -1726.42320197 | |
| CPCM Dielectric | -0.05249172 | Eh |
| Nuclear Repulsion | 2864.2540879 | Eh |
| Dispersion correction | -0.023992859 | Eh |
Report data
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