GENERAL INFO
| Title: | propoxycarbazone-Na_CONF102_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429595 |
| 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 | 1.674496 |
| S1 | O4 | 1.447394 |
| S1 | O3 | 1.447412 |
| S1 | C13 | 1.776566 |
| O2 | C14 | 1.302424 |
| O2 | C18 | 1.443662 |
| O5 | C16 | 1.217849 |
| O6 | C17 | 1.203840 |
| O7 | C25 | 1.313273 |
| O7 | C27 | 1.434041 |
| O8 | C25 | 1.206435 |
| N9 | C21 | 1.447877 |
| N9 | C16 | 1.360642 |
| N9 | C14 | 1.367246 |
| N10 | C16 | 1.383147 |
| N10 | C17 | 1.384640 |
| N10 | N12 | 1.376740 |
| N11 | H28 | 1.022673 |
| N11 | C17 | 1.371743 |
| N12 | C14 | 1.285038 |
| C13 | C19 | 1.385814 |
| C13 | C15 | 1.396092 |
| C15 | C25 | 1.495093 |
| C15 | C22 | 1.387880 |
| C18 | C20 | 1.509556 |
| C18 | H30 | 1.092144 |
| C18 | H29 | 1.092205 |
| C19 | C23 | 1.386741 |
| C19 | H31 | 1.080375 |
| C20 | H33 | 1.092179 |
| C20 | H32 | 1.092143 |
| C20 | C26 | 1.521589 |
| C21 | H35 | 1.087083 |
| C21 | H34 | 1.085330 |
| C21 | H36 | 1.086601 |
| C22 | H37 | 1.081727 |
| C22 | C24 | 1.387477 |
| C23 | C24 | 1.384209 |
| C23 | H38 | 1.080715 |
| C24 | H39 | 1.081065 |
| C26 | H41 | 1.090903 |
| C26 | H42 | 1.089236 |
| C26 | H40 | 1.091001 |
| C27 | H45 | 1.088878 |
| C27 | H43 | 1.085078 |
| C27 | H44 | 1.088467 |
Solvation input
| CPCM Dielectric | -0.05677165Eh |
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 | -1726.39587959 | Eh |
| Nuclear Repulsion | 2904.08685941 | Eh |
| Electronic Energy | -4630.48273900 | Eh |
| One Electron Energy | -8141.54265707 | Eh |
| Two Electron Energy | 3511.05991807 | Eh |
| Potential Energy | -3446.56515110 | Eh |
| Kinetic Energy | 1720.16927151 | Eh |
| Virial Ratio | 2.00361976 | |
| Dispersion correction | -0.024888389 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.71609 | -28.55843 | 3.15766 |
| y | -11.73875 | 10.90162 | -0.83713 |
| z | 7.87609 | -5.38876 | 2.48733 |
| μ [Debye] | 10.43637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39587959 | Eh |
| Final Single Point Energy | -1726.42076798 | |
| CPCM Dielectric | -0.05677165 | Eh |
| Nuclear Repulsion | 2904.08685941 | Eh |
| Dispersion correction | -0.024888389 | Eh |
Report data
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