GENERAL INFO
| Title: | propoxycarbazone-Na_CONF183_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429567 |
| 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 | 1.671303 |
| S1 | O3 | 1.450668 |
| S1 | O4 | 1.445899 |
| S1 | C13 | 1.773010 |
| O2 | C18 | 1.443723 |
| O2 | C14 | 1.301519 |
| O5 | C16 | 1.217091 |
| O6 | C17 | 1.205423 |
| O7 | C25 | 1.316298 |
| O7 | C27 | 1.432989 |
| O8 | C25 | 1.205466 |
| N9 | C14 | 1.366798 |
| N9 | C21 | 1.447182 |
| N9 | C16 | 1.361941 |
| N10 | C16 | 1.383947 |
| N10 | C17 | 1.385357 |
| N10 | N12 | 1.376637 |
| N11 | H28 | 1.021727 |
| N11 | C17 | 1.366431 |
| N12 | C14 | 1.284752 |
| C13 | C19 | 1.385414 |
| C13 | C15 | 1.396738 |
| C15 | C22 | 1.387905 |
| C15 | C25 | 1.492919 |
| C18 | H30 | 1.092452 |
| C18 | C20 | 1.508419 |
| C18 | H29 | 1.091679 |
| C19 | C23 | 1.386776 |
| C19 | H31 | 1.079841 |
| C20 | H33 | 1.092775 |
| C20 | H32 | 1.092169 |
| C20 | C26 | 1.521093 |
| C21 | H36 | 1.086937 |
| C21 | H34 | 1.087041 |
| C21 | H35 | 1.085354 |
| C22 | C24 | 1.388079 |
| C22 | H37 | 1.081357 |
| C23 | H38 | 1.080769 |
| C23 | C24 | 1.384011 |
| C24 | H39 | 1.081063 |
| C26 | H40 | 1.090208 |
| C26 | H41 | 1.091516 |
| C26 | H42 | 1.089863 |
| C27 | H44 | 1.088978 |
| C27 | H43 | 1.089091 |
| C27 | H45 | 1.085234 |
Solvation input
| CPCM Dielectric | -0.05773729Eh |
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 | -1726.39881468 | Eh |
| Nuclear Repulsion | 2838.12849067 | Eh |
| Electronic Energy | -4564.52730535 | Eh |
| One Electron Energy | -8010.11122520 | Eh |
| Two Electron Energy | 3445.58391985 | Eh |
| Potential Energy | -3446.58191958 | Eh |
| Kinetic Energy | 1720.18310489 | Eh |
| Virial Ratio | 2.00361340 | |
| Dispersion correction | -0.022701328 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.01596 | -26.79952 | 2.21644 |
| y | -5.77070 | 4.95233 | -0.81837 |
| z | -15.32107 | 11.44289 | -3.87818 |
| μ [Debye] | 11.54284 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39881468 | Eh |
| Final Single Point Energy | -1726.42151601 | |
| CPCM Dielectric | -0.05773729 | Eh |
| Nuclear Repulsion | 2838.12849067 | Eh |
| Dispersion correction | -0.022701328 | Eh |
Report data
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