GENERAL INFO
| Title: | propoxycarbazone-Na_CONF187_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429565 |
| 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 | O4 | 1.450627 |
| S1 | N11 | 1.670768 |
| S1 | O3 | 1.446035 |
| S1 | C13 | 1.771716 |
| O2 | C14 | 1.301755 |
| O2 | C18 | 1.443038 |
| O5 | C16 | 1.217229 |
| O6 | C17 | 1.204951 |
| O7 | C25 | 1.316840 |
| O7 | C27 | 1.431855 |
| O8 | C25 | 1.205011 |
| N9 | C21 | 1.446825 |
| N9 | C16 | 1.361847 |
| N9 | C14 | 1.366908 |
| N10 | C16 | 1.383769 |
| N10 | C17 | 1.385747 |
| N10 | N12 | 1.376589 |
| N11 | H28 | 1.022046 |
| N11 | C17 | 1.367049 |
| N12 | C14 | 1.284716 |
| C13 | C19 | 1.385327 |
| C13 | C15 | 1.396444 |
| C15 | C25 | 1.493134 |
| C15 | C22 | 1.387449 |
| C18 | C20 | 1.508445 |
| C18 | H29 | 1.091474 |
| C18 | H30 | 1.092628 |
| C19 | C23 | 1.386597 |
| C19 | H31 | 1.079723 |
| C20 | H33 | 1.092493 |
| C20 | H32 | 1.092169 |
| C20 | C26 | 1.520759 |
| C21 | H35 | 1.087021 |
| C21 | H34 | 1.085305 |
| C21 | H36 | 1.086755 |
| C22 | H37 | 1.081320 |
| C22 | C24 | 1.388105 |
| C23 | C24 | 1.383924 |
| C23 | H38 | 1.080598 |
| C24 | H39 | 1.080914 |
| C26 | H40 | 1.089991 |
| C26 | H42 | 1.089774 |
| C26 | H41 | 1.091350 |
| C27 | H43 | 1.089177 |
| C27 | H45 | 1.085354 |
| C27 | H44 | 1.089187 |
Solvation input
| CPCM Dielectric | -0.05750903Eh |
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 | -1726.39888371 | Eh |
| Nuclear Repulsion | 2841.04723126 | Eh |
| Electronic Energy | -4567.44611497 | Eh |
| One Electron Energy | -8015.90633687 | Eh |
| Two Electron Energy | 3448.46022190 | Eh |
| Potential Energy | -3446.59060926 | Eh |
| Kinetic Energy | 1720.19172555 | Eh |
| Virial Ratio | 2.00360841 | |
| Dispersion correction | -0.022754144 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.15213 | -28.04339 | 3.10874 |
| y | -10.47364 | 8.74041 | -1.73323 |
| z | 10.69300 | -7.94510 | 2.74789 |
| μ [Debye] | 11.42941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39888371 | Eh |
| Final Single Point Energy | -1726.42163786 | |
| CPCM Dielectric | -0.05750903 | Eh |
| Nuclear Repulsion | 2841.04723126 | Eh |
| Dispersion correction | -0.022754144 | Eh |
Report data
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