GENERAL INFO
| Title: | propoxycarbazone-Na_CONF77_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429538 |
| 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 | 1.672080 |
| S1 | O3 | 1.450601 |
| S1 | C13 | 1.770862 |
| S1 | O4 | 1.445929 |
| O2 | C14 | 1.304295 |
| O2 | C18 | 1.444056 |
| O5 | C16 | 1.217079 |
| O6 | C17 | 1.205192 |
| O7 | C27 | 1.433375 |
| O7 | C25 | 1.315493 |
| O8 | C25 | 1.205334 |
| N9 | C14 | 1.366967 |
| N9 | C21 | 1.447393 |
| N9 | C16 | 1.362262 |
| N10 | C16 | 1.383543 |
| N10 | C17 | 1.385570 |
| N10 | N12 | 1.376068 |
| N11 | H28 | 1.022098 |
| N11 | C17 | 1.367217 |
| N12 | C14 | 1.284623 |
| C13 | C19 | 1.385512 |
| C13 | C15 | 1.395974 |
| C15 | C22 | 1.387341 |
| C15 | C25 | 1.493963 |
| C18 | H29 | 1.091763 |
| C18 | H30 | 1.088433 |
| C18 | C20 | 1.514033 |
| C19 | C23 | 1.386569 |
| C19 | H31 | 1.079889 |
| C20 | C26 | 1.521720 |
| C20 | H32 | 1.091507 |
| C20 | H33 | 1.092015 |
| C21 | H36 | 1.086885 |
| C21 | H34 | 1.086896 |
| C21 | H35 | 1.085335 |
| C22 | C24 | 1.388243 |
| C22 | H37 | 1.081556 |
| C23 | H38 | 1.080728 |
| C23 | C24 | 1.384376 |
| C24 | H39 | 1.081058 |
| C26 | H41 | 1.090964 |
| C26 | H42 | 1.089372 |
| C26 | H40 | 1.091038 |
| C27 | H44 | 1.089143 |
| C27 | H43 | 1.089005 |
| C27 | H45 | 1.085198 |
Solvation input
| CPCM Dielectric | -0.05664907Eh |
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 | -1726.39745335 | Eh |
| Nuclear Repulsion | 2861.20109776 | Eh |
| Electronic Energy | -4587.59855111 | Eh |
| One Electron Energy | -8056.28223730 | Eh |
| Two Electron Energy | 3468.68368619 | Eh |
| Potential Energy | -3446.57653984 | Eh |
| Kinetic Energy | 1720.17908649 | Eh |
| Virial Ratio | 2.00361495 | |
| Dispersion correction | -0.022978531 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.54703 | -19.39814 | 2.14889 |
| y | -13.29736 | 11.92874 | -1.36862 |
| z | -16.89724 | 13.23931 | -3.65794 |
| μ [Debye] | 11.33064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39745335 | Eh |
| Final Single Point Energy | -1726.42043188 | |
| CPCM Dielectric | -0.05664907 | Eh |
| Nuclear Repulsion | 2861.20109776 | Eh |
| Dispersion correction | -0.022978531 | Eh |
Report data
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