GENERAL INFO
| Title: | propoxycarbazone-Na_CONF222_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429620 |
| 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 | 1.670028 |
| S1 | O3 | 1.448719 |
| S1 | O4 | 1.444663 |
| S1 | C13 | 1.773506 |
| O2 | C14 | 1.301767 |
| O2 | C18 | 1.443313 |
| O5 | C16 | 1.205289 |
| O6 | C17 | 1.204242 |
| O7 | C25 | 1.316330 |
| O7 | C27 | 1.431052 |
| O8 | C25 | 1.203969 |
| N9 | C21 | 1.444800 |
| N9 | C14 | 1.361258 |
| N9 | C16 | 1.376120 |
| N10 | C17 | 1.381660 |
| N10 | C16 | 1.388226 |
| N10 | N12 | 1.378981 |
| N11 | C17 | 1.370481 |
| N11 | H28 | 1.016223 |
| N12 | C14 | 1.284935 |
| C13 | C19 | 1.385326 |
| C13 | C15 | 1.397743 |
| C15 | C25 | 1.493914 |
| C15 | C22 | 1.388254 |
| C18 | H30 | 1.092225 |
| C18 | C20 | 1.508541 |
| C18 | H29 | 1.093094 |
| C19 | C23 | 1.387078 |
| C19 | H31 | 1.080130 |
| C20 | H33 | 1.092774 |
| C20 | H32 | 1.092971 |
| C20 | C26 | 1.521003 |
| C21 | H34 | 1.087793 |
| C21 | H36 | 1.086071 |
| C21 | H35 | 1.087958 |
| C22 | H37 | 1.081627 |
| C22 | C24 | 1.388106 |
| C23 | C24 | 1.383534 |
| C23 | H38 | 1.081195 |
| C24 | H39 | 1.081507 |
| C26 | H40 | 1.090271 |
| C26 | H41 | 1.091781 |
| C26 | H42 | 1.090388 |
| C27 | H45 | 1.089689 |
| C27 | H43 | 1.089667 |
| C27 | H44 | 1.085929 |
Solvation input
| CPCM Dielectric | -0.04980747Eh |
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 | -1726.40098968 | Eh |
| Nuclear Repulsion | 2838.69001315 | Eh |
| Electronic Energy | -4565.09100283 | Eh |
| One Electron Energy | -8010.47934220 | Eh |
| Two Electron Energy | 3445.38833938 | Eh |
| Potential Energy | -3446.59236046 | Eh |
| Kinetic Energy | 1720.19137078 | Eh |
| Virial Ratio | 2.00360984 | |
| Dispersion correction | -0.022442124 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.82937 | -27.23599 | 2.59338 |
| y | -8.77798 | 7.64469 | -1.13329 |
| z | 11.30862 | -7.78855 | 3.52007 |
| μ [Debye] | 11.48061 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40098968 | Eh |
| Final Single Point Energy | -1726.4234318 | |
| CPCM Dielectric | -0.04980747 | Eh |
| Nuclear Repulsion | 2838.69001315 | Eh |
| Dispersion correction | -0.022442124 | Eh |
Report data
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