GENERAL INFO
| Title: | propoxycarbazone-Na_CONF277_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429549 |
| 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 | 1.675601 |
| S1 | O4 | 1.447233 |
| S1 | O3 | 1.447135 |
| S1 | C13 | 1.771507 |
| O2 | C14 | 1.302954 |
| O2 | C18 | 1.444546 |
| O5 | C16 | 1.218012 |
| O6 | C17 | 1.203895 |
| O7 | C25 | 1.318496 |
| O7 | C27 | 1.434128 |
| O8 | C25 | 1.203578 |
| N9 | C21 | 1.447867 |
| N9 | C16 | 1.361304 |
| N9 | C14 | 1.368056 |
| N10 | C16 | 1.382936 |
| N10 | N12 | 1.376168 |
| N10 | C17 | 1.384923 |
| N11 | C17 | 1.370630 |
| N11 | H28 | 1.022674 |
| N12 | C14 | 1.284853 |
| C13 | C19 | 1.385257 |
| C13 | C15 | 1.394532 |
| C15 | C22 | 1.387278 |
| C15 | C25 | 1.494335 |
| C18 | H30 | 1.088226 |
| C18 | H29 | 1.091497 |
| C18 | C20 | 1.513292 |
| C19 | C23 | 1.386491 |
| C19 | H31 | 1.080444 |
| C20 | C26 | 1.521744 |
| C20 | H32 | 1.091178 |
| C20 | H33 | 1.091716 |
| C21 | H35 | 1.086769 |
| C21 | H34 | 1.085268 |
| C21 | H36 | 1.086771 |
| C22 | H37 | 1.081629 |
| C22 | C24 | 1.387690 |
| C23 | C24 | 1.384451 |
| C23 | H38 | 1.080588 |
| C24 | H39 | 1.080914 |
| C26 | H40 | 1.090673 |
| C26 | H41 | 1.088900 |
| C26 | H42 | 1.090705 |
| C27 | H45 | 1.088529 |
| C27 | H44 | 1.088866 |
| C27 | H43 | 1.085136 |
Solvation input
| CPCM Dielectric | -0.06338045Eh |
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 | -1726.39503396 | Eh |
| Nuclear Repulsion | 2911.65709400 | Eh |
| Electronic Energy | -4638.05212796 | Eh |
| One Electron Energy | -8156.18019616 | Eh |
| Two Electron Energy | 3518.12806820 | Eh |
| Potential Energy | -3446.58370898 | Eh |
| Kinetic Energy | 1720.18867502 | Eh |
| Virial Ratio | 2.00360795 | |
| Dispersion correction | -0.025320780 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.84900 | -27.33411 | 4.51489 |
| y | -11.91391 | 10.36842 | -1.54549 |
| z | 4.20350 | -1.62914 | 2.57436 |
| μ [Debye] | 13.78209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39503396 | Eh |
| Final Single Point Energy | -1726.42035474 | |
| CPCM Dielectric | -0.06338045 | Eh |
| Nuclear Repulsion | 2911.657094 | Eh |
| Dispersion correction | -0.025320780 | Eh |
Report data
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