GENERAL INFO
| Title: | propoxycarbazone-Na_CONF167_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429572 |
| 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 | O4 | 1.451238 |
| S1 | N11 | 1.671897 |
| S1 | O3 | 1.446236 |
| S1 | C13 | 1.772308 |
| O2 | C18 | 1.444181 |
| O2 | C14 | 1.301679 |
| O5 | C16 | 1.217195 |
| O6 | C17 | 1.205415 |
| O7 | C25 | 1.315363 |
| O7 | C27 | 1.433822 |
| O8 | C25 | 1.205312 |
| N9 | C21 | 1.447244 |
| N9 | C16 | 1.361769 |
| N9 | C14 | 1.366967 |
| N10 | C16 | 1.383843 |
| N10 | C17 | 1.385018 |
| N10 | N12 | 1.376542 |
| N11 | H28 | 1.022036 |
| N11 | C17 | 1.367395 |
| N12 | C14 | 1.284890 |
| C13 | C19 | 1.385452 |
| C13 | C15 | 1.395907 |
| C15 | C25 | 1.493318 |
| C15 | C22 | 1.387641 |
| C18 | C20 | 1.508073 |
| C18 | H30 | 1.091298 |
| C18 | H29 | 1.091782 |
| C19 | C23 | 1.386436 |
| C19 | H31 | 1.079610 |
| C20 | H33 | 1.092056 |
| C20 | H32 | 1.092209 |
| C20 | C26 | 1.520381 |
| C21 | H34 | 1.086797 |
| C21 | H36 | 1.085367 |
| C21 | H35 | 1.086840 |
| C22 | H37 | 1.081190 |
| C22 | C24 | 1.388008 |
| C23 | C24 | 1.383882 |
| C23 | H38 | 1.080645 |
| C24 | H39 | 1.080979 |
| C26 | H41 | 1.089985 |
| C26 | H40 | 1.091079 |
| C26 | H42 | 1.089684 |
| C27 | H44 | 1.089724 |
| C27 | H43 | 1.085295 |
| C27 | H45 | 1.089677 |
Solvation input
| CPCM Dielectric | -0.05712015Eh |
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 | -1726.39818070 | Eh |
| Nuclear Repulsion | 2853.42158972 | Eh |
| Electronic Energy | -4579.81977042 | Eh |
| One Electron Energy | -8040.68195790 | Eh |
| Two Electron Energy | 3460.86218748 | Eh |
| Potential Energy | -3446.59056844 | Eh |
| Kinetic Energy | 1720.19238774 | Eh |
| Virial Ratio | 2.00360762 | |
| Dispersion correction | -0.023053560 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.82375 | -28.70281 | 3.12095 |
| y | -8.84279 | 7.20548 | -1.63731 |
| z | 7.57629 | -4.50261 | 3.07369 |
| μ [Debye] | 11.88644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.3981807 | Eh |
| Final Single Point Energy | -1726.42123426 | |
| CPCM Dielectric | -0.05712015 | Eh |
| Nuclear Repulsion | 2853.42158972 | Eh |
| Dispersion correction | -0.023053560 | Eh |
Report data
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