GENERAL INFO
| Title: | tolpyralate_CONF1019_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376123 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H28N2O9S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.781305 |
| S1 | O5 | 1.461814 |
| S1 | O4 | 1.460381 |
| S1 | C25 | 1.777312 |
| O2 | C26 | 1.432678 |
| O2 | C16 | 1.352587 |
| O3 | C21 | 1.332586 |
| O3 | C27 | 1.421404 |
| O6 | C18 | 1.217542 |
| O7 | C27 | 1.416261 |
| O7 | C32 | 1.333588 |
| O8 | C31 | 1.404798 |
| O8 | C29 | 1.405282 |
| O9 | C32 | 1.312314 |
| O9 | C33 | 1.430326 |
| O10 | C32 | 1.201252 |
| N11 | N12 | 1.342267 |
| N11 | C23 | 1.451480 |
| N11 | C21 | 1.334818 |
| N12 | C24 | 1.308863 |
| C13 | C16 | 1.398097 |
| C13 | C14 | 1.395932 |
| C13 | C22 | 1.500987 |
| C14 | C19 | 1.388803 |
| C14 | C18 | 1.500760 |
| C15 | C20 | 1.385746 |
| C15 | C16 | 1.394911 |
| C17 | C18 | 1.443934 |
| C17 | C21 | 1.394407 |
| C17 | C24 | 1.412737 |
| C19 | H34 | 1.082769 |
| C19 | C20 | 1.381983 |
| C20 | H35 | 1.080986 |
| C22 | H38 | 1.088586 |
| C22 | H36 | 1.091954 |
| C22 | H37 | 1.087095 |
| C23 | H39 | 1.088338 |
| C23 | H40 | 1.088462 |
| C23 | C28 | 1.517272 |
| C24 | H41 | 1.079826 |
| C25 | H42 | 1.091001 |
| C25 | H43 | 1.088335 |
| C25 | H44 | 1.086777 |
| C26 | H46 | 1.092069 |
| C26 | H45 | 1.094220 |
| C26 | C29 | 1.502588 |
| C27 | H47 | 1.089721 |
| C27 | C30 | 1.501378 |
| C28 | H50 | 1.090123 |
| C28 | H49 | 1.090205 |
| C28 | H48 | 1.089738 |
| C29 | H51 | 1.099501 |
| C29 | H52 | 1.099017 |
| C30 | H53 | 1.089065 |
| C30 | H54 | 1.088875 |
| C30 | H55 | 1.090232 |
| C31 | H58 | 1.090157 |
| C31 | H56 | 1.096797 |
| C31 | H57 | 1.096634 |
| C33 | H61 | 1.086342 |
| C33 | H60 | 1.089807 |
| C33 | H59 | 1.089714 |
Solvation input
| CPCM Dielectric | -0.05213037Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2001.98678438 | Eh |
| Nuclear Repulsion | 3834.99987996 | Eh |
| Electronic Energy | -5836.98666434 | Eh |
| One Electron Energy | -10372.46740525 | Eh |
| Two Electron Energy | 4535.48074091 | Eh |
| Potential Energy | -3996.42923738 | Eh |
| Kinetic Energy | 1994.44245300 | Eh |
| Virial Ratio | 2.00378268 | |
| Dispersion correction | -0.034673342 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.07749 | -0.00022 | -2.07771 |
| y | -15.57222 | 14.94936 | -0.62286 |
| z | 13.45936 | -12.40144 | 1.05792 |
| μ [Debye] | 6.13412 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98678438 | Eh |
| Final Single Point Energy | -2002.02145773 | |
| CPCM Dielectric | -0.05213037 | Eh |
| Nuclear Repulsion | 3834.99987996 | Eh |
| Dispersion correction | -0.034673342 | Eh |
Report data
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