GENERAL INFO
| Title: | propoxycarbazone-Na_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429602 |
| 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 | 1.671677 |
| S1 | O3 | 1.449616 |
| S1 | C13 | 1.772433 |
| S1 | O4 | 1.444646 |
| O2 | C14 | 1.304405 |
| O2 | C18 | 1.443110 |
| O5 | C16 | 1.215282 |
| O6 | C17 | 1.203196 |
| O7 | C27 | 1.431347 |
| O7 | C25 | 1.315455 |
| O8 | C25 | 1.203534 |
| N9 | C21 | 1.445688 |
| N9 | C16 | 1.364295 |
| N9 | C14 | 1.366264 |
| N10 | C16 | 1.382957 |
| N10 | C17 | 1.387667 |
| N10 | N12 | 1.374977 |
| N11 | H28 | 1.021905 |
| N11 | C17 | 1.366976 |
| N12 | C14 | 1.283541 |
| C13 | C19 | 1.385459 |
| C13 | C15 | 1.395713 |
| C15 | C22 | 1.387727 |
| C15 | C25 | 1.494744 |
| C18 | H29 | 1.092358 |
| C18 | H30 | 1.088998 |
| C18 | C20 | 1.514656 |
| C19 | C23 | 1.386560 |
| C19 | H31 | 1.080256 |
| C20 | C26 | 1.521751 |
| C20 | H32 | 1.091802 |
| C20 | H33 | 1.092564 |
| C21 | H36 | 1.087563 |
| C21 | H34 | 1.087631 |
| C21 | H35 | 1.085978 |
| C22 | C24 | 1.388082 |
| C22 | H37 | 1.081830 |
| C23 | H38 | 1.081185 |
| C23 | C24 | 1.384387 |
| C24 | H39 | 1.081520 |
| C26 | H41 | 1.091318 |
| C26 | H42 | 1.089847 |
| C26 | H40 | 1.091431 |
| C27 | H44 | 1.089568 |
| C27 | H43 | 1.089590 |
| C27 | H45 | 1.085826 |
Solvation input
| CPCM Dielectric | -0.04656308Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.40121471 | Eh |
| Nuclear Repulsion | 2855.19755603 | Eh |
| Electronic Energy | -4581.59877074 | Eh |
| One Electron Energy | -8044.03329763 | Eh |
| Two Electron Energy | 3462.43452689 | Eh |
| Potential Energy | -3446.59502676 | Eh |
| Kinetic Energy | 1720.19381205 | Eh |
| Virial Ratio | 2.00360855 | |
| Dispersion correction | -0.022818439 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.35849 | -19.31810 | 2.04039 |
| y | -13.36158 | 12.07214 | -1.28944 |
| z | -16.69127 | 13.25821 | -3.43306 |
| μ [Debye] | 10.66699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40121471 | Eh |
| Final Single Point Energy | -1726.42403315 | |
| CPCM Dielectric | -0.04656308 | Eh |
| Nuclear Repulsion | 2855.19755603 | Eh |
| Dispersion correction | -0.022818439 | Eh |
Report data
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