GENERAL INFO
| Title: | propoxycarbazone-Na_CONF259_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429550 |
| 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 | C13 | 1.774973 |
| S1 | N11 | 1.671690 |
| S1 | O4 | 1.448379 |
| S1 | O3 | 1.449796 |
| O2 | C14 | 1.301232 |
| O2 | C18 | 1.444001 |
| O5 | C16 | 1.217398 |
| O6 | C17 | 1.204282 |
| O7 | C25 | 1.317880 |
| O7 | C27 | 1.430575 |
| O8 | C25 | 1.204716 |
| N9 | C16 | 1.361219 |
| N9 | C14 | 1.367150 |
| N9 | C21 | 1.447297 |
| N10 | C16 | 1.384093 |
| N10 | C17 | 1.384527 |
| N10 | N12 | 1.377051 |
| N11 | H28 | 1.022269 |
| N11 | C17 | 1.371053 |
| N12 | C14 | 1.284902 |
| C13 | C15 | 1.394714 |
| C13 | C19 | 1.385195 |
| C15 | C22 | 1.387706 |
| C15 | C25 | 1.490816 |
| C18 | H29 | 1.091455 |
| C18 | C20 | 1.508362 |
| C18 | H30 | 1.092538 |
| C19 | H31 | 1.081299 |
| C19 | C23 | 1.386798 |
| C20 | H32 | 1.092256 |
| C20 | H33 | 1.092544 |
| C20 | C26 | 1.520820 |
| C21 | H36 | 1.086918 |
| C21 | H35 | 1.085245 |
| C21 | H34 | 1.086867 |
| C22 | C24 | 1.386933 |
| C22 | H37 | 1.081627 |
| C23 | C24 | 1.385214 |
| C23 | H38 | 1.080738 |
| C24 | H39 | 1.080976 |
| C26 | H42 | 1.089852 |
| C26 | H41 | 1.091393 |
| C26 | H40 | 1.090046 |
| C27 | H44 | 1.085308 |
| C27 | H43 | 1.089212 |
| C27 | H45 | 1.088951 |
Solvation input
| CPCM Dielectric | -0.06424698Eh |
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 | -1726.39735546 | Eh |
| Nuclear Repulsion | 2787.94123238 | Eh |
| Electronic Energy | -4514.33858784 | Eh |
| One Electron Energy | -7908.96255246 | Eh |
| Two Electron Energy | 3394.62396461 | Eh |
| Potential Energy | -3446.57426714 | Eh |
| Kinetic Energy | 1720.17691168 | Eh |
| Virial Ratio | 2.00361617 | |
| Dispersion correction | -0.022086064 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.85961 | -25.85639 | 4.00321 |
| y | -10.17486 | 8.99455 | -1.18031 |
| z | -3.80478 | 5.56930 | 1.76452 |
| μ [Debye] | 11.51757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39735546 | Eh |
| Final Single Point Energy | -1726.41944152 | |
| CPCM Dielectric | -0.06424698 | Eh |
| Nuclear Repulsion | 2787.94123238 | Eh |
| Dispersion correction | -0.022086064 | Eh |
Report data
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