GENERAL INFO
| Title: | propoxycarbazone-Na_CONF166_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429637 |
| 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 | 1.449920 |
| S1 | N11 | 1.670924 |
| S1 | O3 | 1.445151 |
| S1 | C13 | 1.773189 |
| O2 | C14 | 1.303275 |
| O2 | C18 | 1.441815 |
| O5 | C16 | 1.215357 |
| O6 | C17 | 1.203196 |
| O7 | C25 | 1.315523 |
| O7 | C27 | 1.431858 |
| O8 | C25 | 1.203581 |
| N9 | C21 | 1.445618 |
| N9 | C16 | 1.363994 |
| N9 | C14 | 1.365950 |
| N10 | C16 | 1.383269 |
| N10 | C17 | 1.388033 |
| N10 | N12 | 1.375242 |
| N11 | H28 | 1.021843 |
| N11 | C17 | 1.367136 |
| N12 | C14 | 1.283573 |
| C13 | C19 | 1.385266 |
| C13 | C15 | 1.395799 |
| C15 | C25 | 1.494179 |
| C15 | C22 | 1.387816 |
| C18 | H30 | 1.092742 |
| C18 | C20 | 1.509635 |
| C18 | H29 | 1.092479 |
| C19 | C23 | 1.386510 |
| C19 | H31 | 1.079840 |
| C20 | H33 | 1.092495 |
| C20 | H32 | 1.092398 |
| C20 | C26 | 1.521465 |
| C21 | H35 | 1.087669 |
| C21 | H34 | 1.085958 |
| C21 | H36 | 1.087422 |
| C22 | H37 | 1.081472 |
| C22 | C24 | 1.387798 |
| C23 | C24 | 1.383677 |
| C23 | H38 | 1.081016 |
| C24 | H39 | 1.081398 |
| C26 | H41 | 1.089531 |
| C26 | H40 | 1.091112 |
| C26 | H42 | 1.091126 |
| C27 | H43 | 1.089877 |
| C27 | H45 | 1.085922 |
| C27 | H44 | 1.090106 |
Solvation input
| CPCM Dielectric | -0.04698727Eh |
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 | -1726.40208930 | Eh |
| Nuclear Repulsion | 2835.58161405 | Eh |
| Electronic Energy | -4561.98370336 | Eh |
| One Electron Energy | -8004.73953224 | Eh |
| Two Electron Energy | 3442.75582889 | Eh |
| Potential Energy | -3446.60372950 | Eh |
| Kinetic Energy | 1720.20164020 | Eh |
| Virial Ratio | 2.00360449 | |
| Dispersion correction | -0.022419228 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.51770 | -27.51058 | 3.00712 |
| y | -13.04096 | 11.56263 | -1.47834 |
| z | 8.65448 | -5.84271 | 2.81177 |
| μ [Debye] | 11.11853 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.4020893 | Eh |
| Final Single Point Energy | -1726.42450853 | |
| CPCM Dielectric | -0.04698727 | Eh |
| Nuclear Repulsion | 2835.58161405 | Eh |
| Dispersion correction | -0.022419228 | Eh |
Report data
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