GENERAL INFO
| Title: | propoxycarbazone-Na_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429561 |
| 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 | 1.671170 |
| S1 | O3 | 1.450016 |
| S1 | C13 | 1.772007 |
| S1 | O4 | 1.445858 |
| O2 | C14 | 1.302915 |
| O2 | C18 | 1.445222 |
| O5 | C16 | 1.218657 |
| O6 | C17 | 1.204566 |
| O7 | C25 | 1.316302 |
| O7 | C27 | 1.432174 |
| O8 | C25 | 1.204676 |
| N9 | C16 | 1.360789 |
| N9 | C21 | 1.447265 |
| N9 | C14 | 1.367893 |
| N10 | C17 | 1.387091 |
| N10 | C16 | 1.382279 |
| N10 | N12 | 1.376052 |
| N11 | H28 | 1.022033 |
| N11 | C17 | 1.366690 |
| N12 | C14 | 1.284897 |
| C13 | C19 | 1.386538 |
| C13 | C15 | 1.397030 |
| C15 | C22 | 1.387596 |
| C15 | C25 | 1.493281 |
| C18 | C20 | 1.513300 |
| C18 | H29 | 1.088429 |
| C18 | H30 | 1.091224 |
| C19 | C23 | 1.386291 |
| C19 | H31 | 1.079654 |
| C20 | C26 | 1.520533 |
| C20 | H32 | 1.091293 |
| C20 | H33 | 1.092921 |
| C21 | H35 | 1.086898 |
| C21 | H36 | 1.085357 |
| C21 | H34 | 1.086916 |
| C22 | C24 | 1.387578 |
| C22 | H37 | 1.081562 |
| C23 | H38 | 1.080733 |
| C23 | C24 | 1.384225 |
| C24 | H39 | 1.081057 |
| C26 | H40 | 1.091565 |
| C26 | H42 | 1.089922 |
| C26 | H41 | 1.090625 |
| C27 | H44 | 1.084986 |
| C27 | H43 | 1.088743 |
| C27 | H45 | 1.089352 |
Solvation input
| CPCM Dielectric | -0.05630628Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.39752723 | Eh |
| Nuclear Repulsion | 2868.85187183 | Eh |
| Electronic Energy | -4595.24939906 | Eh |
| One Electron Energy | -8070.11071259 | Eh |
| Two Electron Energy | 3474.86131353 | Eh |
| Potential Energy | -3446.58038937 | Eh |
| Kinetic Energy | 1720.18286214 | Eh |
| Virial Ratio | 2.00361279 | |
| Dispersion correction | -0.024217453 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.56112 | -26.50097 | 4.06015 |
| y | -3.00746 | 2.81461 | -0.19285 |
| z | -10.07742 | 6.58466 | -3.49276 |
| μ [Debye] | 13.62210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39752723 | Eh |
| Final Single Point Energy | -1726.42174468 | |
| CPCM Dielectric | -0.05630628 | Eh |
| Nuclear Repulsion | 2868.85187183 | Eh |
| Dispersion correction | -0.024217453 | Eh |
Report data
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