GENERAL INFO
| Title: | propoxycarbazone-Na_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429589 |
| 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 | 1.672521 |
| S1 | O3 | 1.450086 |
| S1 | C13 | 1.773068 |
| S1 | O4 | 1.445509 |
| O2 | C14 | 1.303963 |
| O2 | C18 | 1.443479 |
| O5 | C16 | 1.218249 |
| O6 | C17 | 1.204891 |
| O7 | C25 | 1.316470 |
| O7 | C27 | 1.432406 |
| O8 | C25 | 1.204680 |
| N9 | C16 | 1.361463 |
| N9 | C21 | 1.447323 |
| N9 | C14 | 1.367306 |
| N10 | C17 | 1.386583 |
| N10 | C16 | 1.382581 |
| N10 | N12 | 1.375807 |
| N11 | H28 | 1.021376 |
| N11 | C17 | 1.366157 |
| N12 | C14 | 1.284626 |
| C13 | C19 | 1.386633 |
| C13 | C15 | 1.396871 |
| C15 | C22 | 1.387737 |
| C15 | C25 | 1.493064 |
| C18 | H30 | 1.091960 |
| C18 | H29 | 1.088537 |
| C18 | C20 | 1.514065 |
| C19 | C23 | 1.386220 |
| C19 | H31 | 1.079652 |
| C20 | C26 | 1.521743 |
| C20 | H33 | 1.091377 |
| C20 | H32 | 1.092065 |
| C21 | H36 | 1.087025 |
| C21 | H34 | 1.085367 |
| C21 | H35 | 1.086766 |
| C22 | C24 | 1.387400 |
| C22 | H37 | 1.081521 |
| C23 | H38 | 1.080759 |
| C23 | C24 | 1.384328 |
| C24 | H39 | 1.081069 |
| C26 | H41 | 1.089465 |
| C26 | H42 | 1.091084 |
| C26 | H40 | 1.091189 |
| C27 | H44 | 1.085184 |
| C27 | H43 | 1.088893 |
| C27 | H45 | 1.089295 |
Solvation input
| CPCM Dielectric | -0.05623717Eh |
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 | -1726.39751398 | Eh |
| Nuclear Repulsion | 2862.65375057 | Eh |
| Electronic Energy | -4589.05126454 | Eh |
| One Electron Energy | -8057.72473772 | Eh |
| Two Electron Energy | 3468.67347318 | Eh |
| Potential Energy | -3446.57691527 | Eh |
| Kinetic Energy | 1720.17940129 | Eh |
| Virial Ratio | 2.00361480 | |
| Dispersion correction | -0.023770678 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.34926 | -25.19173 | 4.15753 |
| y | -8.24420 | 7.76835 | -0.47585 |
| z | -11.03515 | 7.71017 | -3.32498 |
| μ [Debye] | 13.58542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39751398 | Eh |
| Final Single Point Energy | -1726.42128465 | |
| CPCM Dielectric | -0.05623717 | Eh |
| Nuclear Repulsion | 2862.65375057 | Eh |
| Dispersion correction | -0.023770678 | Eh |
Report data
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