GENERAL INFO
| Title: | propoxycarbazone-Na_CONF74_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429540 |
| 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 | 1.446058 |
| S1 | O4 | 1.451009 |
| S1 | N11 | 1.672017 |
| S1 | C13 | 1.771922 |
| O2 | C14 | 1.303433 |
| O2 | C18 | 1.445416 |
| O5 | C16 | 1.217046 |
| O6 | C17 | 1.205044 |
| O7 | C27 | 1.433533 |
| O7 | C25 | 1.315421 |
| O8 | C25 | 1.205334 |
| N9 | C21 | 1.447254 |
| N9 | C16 | 1.361962 |
| N9 | C14 | 1.367303 |
| N10 | C16 | 1.383789 |
| N10 | C17 | 1.385422 |
| N10 | N12 | 1.376226 |
| N11 | H28 | 1.022326 |
| N11 | C17 | 1.367264 |
| N12 | C14 | 1.284749 |
| C13 | C15 | 1.396127 |
| C13 | C19 | 1.385454 |
| C15 | C22 | 1.387469 |
| C15 | C25 | 1.493497 |
| C18 | C20 | 1.513169 |
| C18 | H29 | 1.088353 |
| C18 | H30 | 1.091007 |
| C19 | H31 | 1.079813 |
| C19 | C23 | 1.386498 |
| C20 | H32 | 1.091645 |
| C20 | C26 | 1.520681 |
| C20 | H33 | 1.092779 |
| C21 | H34 | 1.087081 |
| C21 | H36 | 1.085348 |
| C21 | H35 | 1.086700 |
| C22 | H37 | 1.081455 |
| C22 | C24 | 1.388144 |
| C23 | H38 | 1.080688 |
| C23 | C24 | 1.384171 |
| C24 | H39 | 1.081040 |
| C26 | H40 | 1.089829 |
| C26 | H41 | 1.091385 |
| C26 | H42 | 1.090527 |
| C27 | H45 | 1.089177 |
| C27 | H44 | 1.085185 |
| C27 | H43 | 1.089063 |
Solvation input
| CPCM Dielectric | -0.05648051Eh |
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 | -1726.39664658 | Eh |
| Nuclear Repulsion | 2883.88695479 | Eh |
| Electronic Energy | -4610.28360137 | Eh |
| One Electron Energy | -8101.63483480 | Eh |
| Two Electron Energy | 3491.35123343 | Eh |
| Potential Energy | -3446.58462453 | Eh |
| Kinetic Energy | 1720.18797795 | Eh |
| Virial Ratio | 2.00360930 | |
| Dispersion correction | -0.023705712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.31931 | -23.11587 | 3.20344 |
| y | -12.02601 | 10.16659 | -1.85942 |
| z | 13.61594 | -10.82936 | 2.78659 |
| μ [Debye] | 11.78159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39664658 | Eh |
| Final Single Point Energy | -1726.4203523 | |
| CPCM Dielectric | -0.05648051 | Eh |
| Nuclear Repulsion | 2883.88695479 | Eh |
| Dispersion correction | -0.023705712 | Eh |
Report data
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