GENERAL INFO
| Title: | propoxycarbazone-Na_CONF140_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429641 |
| 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 | 1.672848 |
| S1 | O3 | 1.449049 |
| S1 | C13 | 1.774180 |
| S1 | O4 | 1.444741 |
| O2 | C14 | 1.302088 |
| O2 | C18 | 1.443162 |
| O5 | C16 | 1.217039 |
| O6 | C17 | 1.202714 |
| O7 | C25 | 1.316594 |
| O7 | C27 | 1.430065 |
| O8 | C25 | 1.202686 |
| N9 | C21 | 1.445741 |
| N9 | C16 | 1.363036 |
| N9 | C14 | 1.366754 |
| N10 | C16 | 1.381780 |
| N10 | C17 | 1.389040 |
| N10 | N12 | 1.375041 |
| N11 | H28 | 1.021209 |
| N11 | C17 | 1.366242 |
| N12 | C14 | 1.283602 |
| C13 | C19 | 1.386703 |
| C13 | C15 | 1.397035 |
| C15 | C22 | 1.388040 |
| C15 | C25 | 1.494093 |
| C18 | C20 | 1.508836 |
| C18 | H30 | 1.092099 |
| C18 | H29 | 1.092887 |
| C19 | C23 | 1.386184 |
| C19 | H31 | 1.080080 |
| C20 | H32 | 1.093055 |
| C20 | H33 | 1.092638 |
| C20 | C26 | 1.521040 |
| C21 | H35 | 1.087398 |
| C21 | H36 | 1.087789 |
| C21 | H34 | 1.085900 |
| C22 | C24 | 1.387113 |
| C22 | H37 | 1.081738 |
| C23 | H38 | 1.081166 |
| C23 | C24 | 1.384143 |
| C24 | H39 | 1.081432 |
| C26 | H41 | 1.090385 |
| C26 | H42 | 1.090258 |
| C26 | H40 | 1.091702 |
| C27 | H44 | 1.089014 |
| C27 | H45 | 1.085432 |
| C27 | H43 | 1.089567 |
Solvation input
| CPCM Dielectric | -0.04666223Eh |
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 | -1726.40264258 | Eh |
| Nuclear Repulsion | 2848.26507862 | Eh |
| Electronic Energy | -4574.66772120 | Eh |
| One Electron Energy | -8028.73615830 | Eh |
| Two Electron Energy | 3454.06843711 | Eh |
| Potential Energy | -3446.60062400 | Eh |
| Kinetic Energy | 1720.19798142 | Eh |
| Virial Ratio | 2.00360695 | |
| Dispersion correction | -0.023554306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.28203 | -28.95951 | 4.32252 |
| y | -7.80278 | 6.62189 | -1.18089 |
| z | -15.41470 | 12.79046 | -2.62424 |
| μ [Debye] | 13.19909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40264258 | Eh |
| Final Single Point Energy | -1726.42619689 | |
| CPCM Dielectric | -0.04666223 | Eh |
| Nuclear Repulsion | 2848.26507862 | Eh |
| Dispersion correction | -0.023554306 | Eh |
Report data
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