GENERAL INFO
| Title: | propoxycarbazone-Na_CONF70_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429542 |
| 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 | 1.672199 |
| S1 | O3 | 1.450784 |
| S1 | C13 | 1.771059 |
| S1 | O4 | 1.446054 |
| O2 | C14 | 1.304219 |
| O2 | C18 | 1.444244 |
| O5 | C16 | 1.217095 |
| O6 | C17 | 1.205192 |
| O7 | C25 | 1.315409 |
| O7 | C27 | 1.433367 |
| O8 | C25 | 1.205462 |
| N9 | C21 | 1.447492 |
| N9 | C16 | 1.362079 |
| N9 | C14 | 1.366988 |
| N10 | C16 | 1.383701 |
| N10 | C17 | 1.385296 |
| N10 | N12 | 1.376032 |
| N11 | H28 | 1.022350 |
| N11 | C17 | 1.367425 |
| N12 | C14 | 1.284605 |
| C13 | C19 | 1.385515 |
| C13 | C15 | 1.396061 |
| C15 | C25 | 1.493833 |
| C15 | C22 | 1.387314 |
| C18 | H29 | 1.091732 |
| C18 | H30 | 1.088415 |
| C18 | C20 | 1.514112 |
| C19 | C23 | 1.386548 |
| C19 | H31 | 1.079956 |
| C20 | C26 | 1.521674 |
| C20 | H32 | 1.091558 |
| C20 | H33 | 1.092005 |
| C21 | H35 | 1.086925 |
| C21 | H36 | 1.086864 |
| C21 | H34 | 1.085364 |
| C22 | C24 | 1.388199 |
| C22 | H37 | 1.081586 |
| C23 | H38 | 1.080747 |
| C23 | C24 | 1.384366 |
| C24 | H39 | 1.081057 |
| C26 | H41 | 1.090985 |
| C26 | H42 | 1.089413 |
| C26 | H40 | 1.091026 |
| C27 | H45 | 1.088916 |
| C27 | H44 | 1.088841 |
| C27 | H43 | 1.085134 |
Solvation input
| CPCM Dielectric | -0.05655660Eh |
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 | -1726.39734708 | Eh |
| Nuclear Repulsion | 2866.35827049 | Eh |
| Electronic Energy | -4592.75561757 | Eh |
| One Electron Energy | -8066.59345483 | Eh |
| Two Electron Energy | 3473.83783725 | Eh |
| Potential Energy | -3446.57777334 | Eh |
| Kinetic Energy | 1720.18042625 | Eh |
| Virial Ratio | 2.00361411 | |
| Dispersion correction | -0.023076722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.73804 | -19.50530 | 2.23274 |
| y | -13.73001 | 12.25674 | -1.47327 |
| z | -16.92237 | 13.24960 | -3.67277 |
| μ [Debye] | 11.54907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39734708 | Eh |
| Final Single Point Energy | -1726.42042381 | |
| CPCM Dielectric | -0.0565566 | Eh |
| Nuclear Repulsion | 2866.35827049 | Eh |
| Dispersion correction | -0.023076722 | Eh |
Report data
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