GENERAL INFO
| Title: | propoxycarbazone-Na_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429615 |
| 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 | 1.444741 |
| S1 | O4 | 1.449282 |
| S1 | N11 | 1.672408 |
| S1 | C13 | 1.773844 |
| O2 | C14 | 1.303432 |
| O2 | C18 | 1.444890 |
| O5 | C16 | 1.216876 |
| O6 | C17 | 1.202696 |
| O7 | C27 | 1.430525 |
| O7 | C25 | 1.316821 |
| O8 | C25 | 1.202752 |
| N9 | C21 | 1.445858 |
| N9 | C16 | 1.363390 |
| N9 | C14 | 1.367071 |
| N10 | C16 | 1.381637 |
| N10 | C17 | 1.389013 |
| N10 | N12 | 1.374877 |
| N11 | H28 | 1.021072 |
| N11 | C17 | 1.366765 |
| N12 | C14 | 1.283608 |
| C13 | C19 | 1.386666 |
| C13 | C15 | 1.396971 |
| C15 | C22 | 1.387957 |
| C15 | C25 | 1.494203 |
| C18 | C20 | 1.513352 |
| C18 | H29 | 1.089112 |
| C18 | H30 | 1.091818 |
| C19 | H31 | 1.080047 |
| C19 | C23 | 1.386275 |
| C20 | H32 | 1.091994 |
| C20 | C26 | 1.520577 |
| C20 | H33 | 1.093486 |
| C21 | H34 | 1.087736 |
| C21 | H36 | 1.085999 |
| C21 | H35 | 1.087554 |
| C22 | C24 | 1.387241 |
| C22 | H37 | 1.081868 |
| C23 | C24 | 1.384271 |
| C23 | H38 | 1.081226 |
| C24 | H39 | 1.081465 |
| C26 | H41 | 1.090407 |
| C26 | H42 | 1.091864 |
| C26 | H40 | 1.090810 |
| C27 | H43 | 1.085580 |
| C27 | H44 | 1.089173 |
| C27 | H45 | 1.089740 |
Solvation input
| CPCM Dielectric | -0.04601366Eh |
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 | -1726.40112613 | Eh |
| Nuclear Repulsion | 2874.38480255 | Eh |
| Electronic Energy | -4600.78592867 | Eh |
| One Electron Energy | -8081.02063462 | Eh |
| Two Electron Energy | 3480.23470595 | Eh |
| Potential Energy | -3446.59184317 | Eh |
| Kinetic Energy | 1720.19071704 | Eh |
| Virial Ratio | 2.00361030 | |
| Dispersion correction | -0.024100710 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.98761 | -26.24601 | 4.74160 |
| y | -10.91362 | 9.50159 | -1.41202 |
| z | 7.69663 | -6.39203 | 1.30460 |
| μ [Debye] | 13.00510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40112613 | Eh |
| Final Single Point Energy | -1726.42522684 | |
| CPCM Dielectric | -0.04601366 | Eh |
| Nuclear Repulsion | 2874.38480255 | Eh |
| Dispersion correction | -0.024100710 | Eh |
Report data
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