GENERAL INFO
| Title: | propoxycarbazone-Na_CONF136_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429586 |
| 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 | O3 | 1.446238 |
| S1 | O4 | 1.450547 |
| S1 | N11 | 1.671760 |
| S1 | C13 | 1.772462 |
| O2 | C14 | 1.302538 |
| O2 | C18 | 1.442973 |
| O5 | C16 | 1.218452 |
| O6 | C17 | 1.204847 |
| O7 | C25 | 1.316083 |
| O7 | C27 | 1.432808 |
| O8 | C25 | 1.204826 |
| N9 | C21 | 1.447382 |
| N9 | C16 | 1.360980 |
| N9 | C14 | 1.367000 |
| N10 | C16 | 1.382780 |
| N10 | C17 | 1.386764 |
| N10 | N12 | 1.376482 |
| N11 | H28 | 1.021606 |
| N11 | C17 | 1.366492 |
| N12 | C14 | 1.284727 |
| C13 | C19 | 1.386683 |
| C13 | C15 | 1.397253 |
| C15 | C22 | 1.387746 |
| C15 | C25 | 1.493181 |
| C18 | H30 | 1.092376 |
| C18 | C20 | 1.509748 |
| C18 | H29 | 1.092258 |
| C19 | C23 | 1.386297 |
| C19 | H31 | 1.079703 |
| C20 | H33 | 1.092319 |
| C20 | C26 | 1.521378 |
| C20 | H32 | 1.092173 |
| C21 | H36 | 1.087069 |
| C21 | H35 | 1.085336 |
| C21 | H34 | 1.086828 |
| C22 | H37 | 1.081674 |
| C22 | C24 | 1.387467 |
| C23 | C24 | 1.384386 |
| C23 | H38 | 1.080812 |
| C24 | H39 | 1.080938 |
| C26 | H42 | 1.089405 |
| C26 | H41 | 1.091039 |
| C26 | H40 | 1.090961 |
| C27 | H45 | 1.085273 |
| C27 | H43 | 1.088993 |
| C27 | H44 | 1.089556 |
Solvation input
| CPCM Dielectric | -0.05731971Eh |
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 | -1726.39895464 | Eh |
| Nuclear Repulsion | 2846.24401002 | Eh |
| Electronic Energy | -4572.64296466 | Eh |
| One Electron Energy | -8024.73789819 | Eh |
| Two Electron Energy | 3452.09493353 | Eh |
| Potential Energy | -3446.57235036 | Eh |
| Kinetic Energy | 1720.17339572 | Eh |
| Virial Ratio | 2.00361915 | |
| Dispersion correction | -0.023371275 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.38460 | -30.34317 | 5.04143 |
| y | -12.12024 | 10.57398 | -1.54626 |
| z | 4.60716 | -2.87735 | 1.72982 |
| μ [Debye] | 14.10622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39895464 | Eh |
| Final Single Point Energy | -1726.42232591 | |
| CPCM Dielectric | -0.05731971 | Eh |
| Nuclear Repulsion | 2846.24401002 | Eh |
| Dispersion correction | -0.023371275 | Eh |
Report data
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