GENERAL INFO
| Title: | tolpyralate_CONF968_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376080 |
| 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 | O5 | 1.460336 |
| S1 | C15 | 1.781573 |
| S1 | O4 | 1.462301 |
| S1 | C25 | 1.773645 |
| O2 | C26 | 1.433506 |
| O2 | C16 | 1.352554 |
| O3 | C21 | 1.333761 |
| O3 | C27 | 1.419831 |
| O6 | C18 | 1.217934 |
| O7 | C27 | 1.418488 |
| O7 | C32 | 1.333087 |
| O8 | C31 | 1.404584 |
| O8 | C29 | 1.403578 |
| O9 | C32 | 1.312006 |
| O9 | C33 | 1.430181 |
| O10 | C32 | 1.201023 |
| N11 | C23 | 1.453011 |
| N11 | N12 | 1.343741 |
| N11 | C21 | 1.334609 |
| N12 | C24 | 1.308938 |
| C13 | C14 | 1.397904 |
| C13 | C22 | 1.500870 |
| C13 | C16 | 1.398045 |
| C14 | C19 | 1.388317 |
| C14 | C18 | 1.501317 |
| C15 | C20 | 1.385456 |
| C15 | C16 | 1.396098 |
| C17 | C18 | 1.444781 |
| C17 | C21 | 1.394234 |
| C17 | C24 | 1.412765 |
| C19 | H34 | 1.082497 |
| C19 | C20 | 1.383042 |
| C20 | H35 | 1.080942 |
| C22 | H38 | 1.091283 |
| C22 | H36 | 1.088810 |
| C22 | H37 | 1.086237 |
| C23 | C28 | 1.516335 |
| C23 | H39 | 1.088282 |
| C23 | H40 | 1.088471 |
| C24 | H41 | 1.079706 |
| C25 | H44 | 1.088134 |
| C25 | H42 | 1.090917 |
| C25 | H43 | 1.086970 |
| C26 | H45 | 1.091926 |
| C26 | H46 | 1.094273 |
| C26 | C29 | 1.502355 |
| C27 | H47 | 1.090366 |
| C27 | C30 | 1.501208 |
| C28 | H48 | 1.090155 |
| C28 | H50 | 1.089984 |
| C28 | H49 | 1.090068 |
| C29 | H52 | 1.099701 |
| C29 | H51 | 1.099257 |
| C30 | H53 | 1.090274 |
| C30 | H55 | 1.088981 |
| C30 | H54 | 1.088992 |
| C31 | H58 | 1.097244 |
| C31 | H57 | 1.097329 |
| C31 | H56 | 1.090419 |
| C33 | H60 | 1.089645 |
| C33 | H61 | 1.089790 |
| C33 | H59 | 1.086142 |
Solvation input
| CPCM Dielectric | -0.05242204Eh |
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 | -2001.98735726 | Eh |
| Nuclear Repulsion | 3857.74017482 | Eh |
| Electronic Energy | -5859.72753208 | Eh |
| One Electron Energy | -10417.94345551 | Eh |
| Two Electron Energy | 4558.21592342 | Eh |
| Potential Energy | -3996.41842130 | Eh |
| Kinetic Energy | 1994.43106404 | Eh |
| Virial Ratio | 2.00378870 | |
| Dispersion correction | -0.035061356 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.48441 | 6.00629 | -2.47812 |
| y | 3.04156 | -2.48526 | 0.55630 |
| z | -18.60792 | 16.57451 | -2.03342 |
| μ [Debye] | 8.26977 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98735726 | Eh |
| Final Single Point Energy | -2002.02241862 | |
| CPCM Dielectric | -0.05242204 | Eh |
| Nuclear Repulsion | 3857.74017482 | Eh |
| Dispersion correction | -0.035061356 | Eh |
Report data
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