GENERAL INFO
| Title: | propoxycarbazone-Na_CONF148_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429639 |
| 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 | 1.449047 |
| S1 | N11 | 1.671274 |
| S1 | O3 | 1.445264 |
| S1 | C13 | 1.776322 |
| O2 | C14 | 1.303318 |
| O2 | C18 | 1.441813 |
| O5 | C16 | 1.215352 |
| O6 | C17 | 1.203057 |
| O7 | C25 | 1.316739 |
| O7 | C27 | 1.430970 |
| O8 | C25 | 1.203672 |
| N9 | C21 | 1.445620 |
| N9 | C16 | 1.363890 |
| N9 | C14 | 1.365977 |
| N10 | C16 | 1.383391 |
| N10 | C17 | 1.388601 |
| N10 | N12 | 1.375538 |
| N11 | H28 | 1.021588 |
| N11 | C17 | 1.367302 |
| N12 | C14 | 1.283584 |
| C13 | C19 | 1.385501 |
| C13 | C15 | 1.397993 |
| C15 | C25 | 1.493337 |
| C15 | C22 | 1.388606 |
| C18 | C20 | 1.510099 |
| C18 | H30 | 1.092848 |
| C18 | H29 | 1.092771 |
| C19 | C23 | 1.386868 |
| C19 | H31 | 1.080046 |
| C20 | H33 | 1.092677 |
| C20 | H32 | 1.092611 |
| C20 | C26 | 1.521499 |
| C21 | H35 | 1.087695 |
| C21 | H34 | 1.086025 |
| C21 | H36 | 1.087550 |
| C22 | H37 | 1.081509 |
| C22 | C24 | 1.387750 |
| C23 | C24 | 1.383456 |
| C23 | H38 | 1.081141 |
| C24 | H39 | 1.081487 |
| C26 | H41 | 1.091282 |
| C26 | H42 | 1.089768 |
| C26 | H40 | 1.091373 |
| C27 | H43 | 1.089517 |
| C27 | H45 | 1.085866 |
| C27 | H44 | 1.089620 |
Solvation input
| CPCM Dielectric | -0.04746340Eh |
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 | -1726.40226407 | Eh |
| Nuclear Repulsion | 2831.14271967 | Eh |
| Electronic Energy | -4557.54498374 | Eh |
| One Electron Energy | -7995.86956277 | Eh |
| Two Electron Energy | 3438.32457903 | Eh |
| Potential Energy | -3446.59174906 | Eh |
| Kinetic Energy | 1720.18948499 | Eh |
| Virial Ratio | 2.00361168 | |
| Dispersion correction | -0.022224337 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.56416 | -27.54338 | 3.02078 |
| y | -13.31925 | 11.75722 | -1.56203 |
| z | 9.52596 | -6.54255 | 2.98341 |
| μ [Debye] | 11.49887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40226407 | Eh |
| Final Single Point Energy | -1726.4244884 | |
| CPCM Dielectric | -0.0474634 | Eh |
| Nuclear Repulsion | 2831.14271967 | Eh |
| Dispersion correction | -0.022224337 | Eh |
Report data
This HTML file
