GENERAL INFO
| Title: | propoxycarbazone-Na_CONF75_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429539 |
| 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 | 1.671634 |
| S1 | O3 | 1.450747 |
| S1 | C13 | 1.770953 |
| S1 | O4 | 1.446045 |
| O2 | C14 | 1.303115 |
| O2 | C18 | 1.445276 |
| O5 | C16 | 1.217218 |
| O6 | C17 | 1.205175 |
| O7 | C25 | 1.315600 |
| O7 | C27 | 1.433360 |
| O8 | C25 | 1.205443 |
| N9 | C16 | 1.362001 |
| N9 | C21 | 1.447349 |
| N9 | C14 | 1.367607 |
| N10 | C17 | 1.385462 |
| N10 | C16 | 1.383571 |
| N10 | N12 | 1.376138 |
| N11 | H28 | 1.021988 |
| N11 | C17 | 1.367019 |
| N12 | C14 | 1.284677 |
| C13 | C19 | 1.385440 |
| C13 | C15 | 1.396152 |
| C15 | C22 | 1.387394 |
| C15 | C25 | 1.493709 |
| C18 | C20 | 1.513193 |
| C18 | H30 | 1.091434 |
| C18 | H29 | 1.088442 |
| C19 | C23 | 1.386534 |
| C19 | H31 | 1.079865 |
| C20 | H32 | 1.090947 |
| C20 | C26 | 1.520463 |
| C20 | H33 | 1.092937 |
| C21 | H34 | 1.086884 |
| C21 | H35 | 1.085406 |
| C21 | H36 | 1.087056 |
| C22 | C24 | 1.388294 |
| C22 | H37 | 1.081527 |
| C23 | H38 | 1.080768 |
| C23 | C24 | 1.384313 |
| C24 | H39 | 1.081119 |
| C26 | H41 | 1.090619 |
| C26 | H42 | 1.089871 |
| C26 | H40 | 1.091443 |
| C27 | H43 | 1.088838 |
| C27 | H45 | 1.085201 |
| C27 | H44 | 1.089047 |
Solvation input
| CPCM Dielectric | -0.05646501Eh |
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 | -1726.39692969 | Eh |
| Nuclear Repulsion | 2862.85417264 | Eh |
| Electronic Energy | -4589.25110233 | Eh |
| One Electron Energy | -8059.65779088 | Eh |
| Two Electron Energy | 3470.40668855 | Eh |
| Potential Energy | -3446.58173350 | Eh |
| Kinetic Energy | 1720.18480382 | Eh |
| Virial Ratio | 2.00361131 | |
| Dispersion correction | -0.023399500 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.89387 | -23.03460 | 1.85927 |
| y | -4.08612 | 3.90282 | -0.18330 |
| z | -12.39723 | 8.50225 | -3.89499 |
| μ [Debye] | 10.98028 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39692969 | Eh |
| Final Single Point Energy | -1726.42032918 | |
| CPCM Dielectric | -0.05646501 | Eh |
| Nuclear Repulsion | 2862.85417264 | Eh |
| Dispersion correction | -0.023399500 | Eh |
Report data
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