GENERAL INFO
| Title: | propoxycarbazone-Na_CONF218_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429560 |
| 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 | 1.448796 |
| S1 | N11 | 1.671593 |
| S1 | O3 | 1.446271 |
| S1 | C13 | 1.774497 |
| O2 | C14 | 1.301869 |
| O2 | C18 | 1.443715 |
| O5 | C16 | 1.208391 |
| O6 | C17 | 1.206051 |
| O7 | C25 | 1.316591 |
| O7 | C27 | 1.432780 |
| O8 | C25 | 1.205661 |
| N9 | C14 | 1.362584 |
| N9 | C16 | 1.372509 |
| N9 | C21 | 1.446593 |
| N10 | C17 | 1.380162 |
| N10 | N12 | 1.379582 |
| N10 | C16 | 1.387596 |
| N11 | C17 | 1.370487 |
| N11 | H28 | 1.016356 |
| N12 | C14 | 1.285770 |
| C13 | C19 | 1.385407 |
| C13 | C15 | 1.399363 |
| C15 | C25 | 1.492145 |
| C15 | C22 | 1.388462 |
| C18 | H29 | 1.092314 |
| C18 | C20 | 1.509582 |
| C18 | H30 | 1.092354 |
| C19 | H31 | 1.079448 |
| C19 | C23 | 1.387357 |
| C20 | H32 | 1.092149 |
| C20 | H33 | 1.092192 |
| C20 | C26 | 1.521427 |
| C21 | H34 | 1.085400 |
| C21 | H35 | 1.087124 |
| C21 | H36 | 1.087011 |
| C22 | H37 | 1.080992 |
| C22 | C24 | 1.388195 |
| C23 | C24 | 1.382781 |
| C23 | H38 | 1.080695 |
| C24 | H39 | 1.081005 |
| C26 | H42 | 1.089305 |
| C26 | H40 | 1.090935 |
| C26 | H41 | 1.090902 |
| C27 | H44 | 1.088912 |
| C27 | H43 | 1.085218 |
| C27 | H45 | 1.089074 |
Solvation input
| CPCM Dielectric | -0.06178334Eh |
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 | -1726.39774599 | Eh |
| Nuclear Repulsion | 2835.88938255 | Eh |
| Electronic Energy | -4562.28712854 | Eh |
| One Electron Energy | -8005.02526743 | Eh |
| Two Electron Energy | 3442.73813889 | Eh |
| Potential Energy | -3446.57306894 | Eh |
| Kinetic Energy | 1720.17532295 | Eh |
| Virial Ratio | 2.00361732 | |
| Dispersion correction | -0.022020880 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.69398 | -24.85389 | 2.84009 |
| y | 1.53329 | -3.10233 | -1.56904 |
| z | 19.55164 | -15.89688 | 3.65476 |
| μ [Debye] | 12.42242 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39774599 | Eh |
| Final Single Point Energy | -1726.41976687 | |
| CPCM Dielectric | -0.06178334 | Eh |
| Nuclear Repulsion | 2835.88938255 | Eh |
| Dispersion correction | -0.022020880 | Eh |
Report data
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