GENERAL INFO
| Title: | propoxycarbazone-Na_CONF185_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429566 |
| 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 | 1.450689 |
| S1 | N11 | 1.671660 |
| S1 | O3 | 1.445980 |
| S1 | C13 | 1.771114 |
| O2 | C14 | 1.303075 |
| O2 | C18 | 1.443016 |
| O5 | C16 | 1.217239 |
| O6 | C17 | 1.205101 |
| O7 | C27 | 1.433414 |
| O7 | C25 | 1.315648 |
| O8 | C25 | 1.205288 |
| N9 | C21 | 1.447341 |
| N9 | C16 | 1.362104 |
| N9 | C14 | 1.366684 |
| N10 | C16 | 1.383710 |
| N10 | C17 | 1.385600 |
| N10 | N12 | 1.376206 |
| N11 | H28 | 1.021893 |
| N11 | C17 | 1.366920 |
| N12 | C14 | 1.284579 |
| C13 | C19 | 1.385468 |
| C13 | C15 | 1.396081 |
| C15 | C22 | 1.387384 |
| C15 | C25 | 1.493578 |
| C18 | H30 | 1.092443 |
| C18 | C20 | 1.509644 |
| C18 | H29 | 1.092052 |
| C19 | C23 | 1.386557 |
| C19 | H31 | 1.079810 |
| C20 | H33 | 1.092130 |
| C20 | C26 | 1.521484 |
| C20 | H32 | 1.092128 |
| C21 | H35 | 1.086892 |
| C21 | H34 | 1.085373 |
| C21 | H36 | 1.086860 |
| C22 | H37 | 1.081459 |
| C22 | C24 | 1.388245 |
| C23 | C24 | 1.384262 |
| C23 | H38 | 1.080710 |
| C24 | H39 | 1.081044 |
| C26 | H42 | 1.089237 |
| C26 | H41 | 1.091015 |
| C26 | H40 | 1.090877 |
| C27 | H43 | 1.089076 |
| C27 | H45 | 1.085203 |
| C27 | H44 | 1.088928 |
Solvation input
| CPCM Dielectric | -0.05750313Eh |
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 | -1726.39896778 | Eh |
| Nuclear Repulsion | 2830.65438027 | Eh |
| Electronic Energy | -4557.05334805 | Eh |
| One Electron Energy | -7995.12263069 | Eh |
| Two Electron Energy | 3438.06928264 | Eh |
| Potential Energy | -3446.58161517 | Eh |
| Kinetic Energy | 1720.18264739 | Eh |
| Virial Ratio | 2.00361376 | |
| Dispersion correction | -0.022372082 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.47615 | -27.42608 | 3.05007 |
| y | -12.41459 | 10.91619 | -1.49840 |
| z | 7.13495 | -4.28189 | 2.85306 |
| μ [Debye] | 11.27827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39896778 | Eh |
| Final Single Point Energy | -1726.42133986 | |
| CPCM Dielectric | -0.05750313 | Eh |
| Nuclear Repulsion | 2830.65438027 | Eh |
| Dispersion correction | -0.022372082 | Eh |
Report data
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