GENERAL INFO
| Title: | tolpyralate_CONF770_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376053 |
| 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 | 1.464813 |
| S1 | O4 | 1.463516 |
| S1 | C25 | 1.775426 |
| S1 | C15 | 1.781576 |
| O2 | C16 | 1.352264 |
| O2 | C26 | 1.432260 |
| O3 | C27 | 1.420371 |
| O3 | C21 | 1.331175 |
| O6 | C18 | 1.219937 |
| O7 | C32 | 1.331456 |
| O7 | C27 | 1.418475 |
| O8 | C31 | 1.412133 |
| O8 | C29 | 1.409827 |
| O9 | C33 | 1.432360 |
| O9 | C32 | 1.313337 |
| O10 | C32 | 1.203208 |
| N11 | N12 | 1.344759 |
| N11 | C21 | 1.337097 |
| N11 | C23 | 1.455310 |
| N12 | C24 | 1.309134 |
| C13 | C16 | 1.397887 |
| C13 | C22 | 1.500428 |
| C13 | C14 | 1.396027 |
| C14 | C19 | 1.389177 |
| C14 | C18 | 1.499477 |
| C15 | C16 | 1.394973 |
| C15 | C20 | 1.385032 |
| C17 | C24 | 1.411296 |
| C17 | C18 | 1.447495 |
| C17 | C21 | 1.391357 |
| C19 | C20 | 1.382146 |
| C19 | H34 | 1.082074 |
| C20 | H35 | 1.080345 |
| C22 | H37 | 1.088864 |
| C22 | H36 | 1.089290 |
| C22 | H38 | 1.091038 |
| C23 | H39 | 1.087270 |
| C23 | C28 | 1.516340 |
| C23 | H40 | 1.087771 |
| C24 | H41 | 1.078952 |
| C25 | H43 | 1.088109 |
| C25 | H42 | 1.089938 |
| C25 | H44 | 1.085159 |
| C26 | H45 | 1.092488 |
| C26 | C29 | 1.510535 |
| C26 | H46 | 1.092662 |
| C27 | H47 | 1.091337 |
| C27 | C30 | 1.502412 |
| C28 | H48 | 1.089470 |
| C28 | H49 | 1.089707 |
| C28 | H50 | 1.089899 |
| C29 | H52 | 1.092966 |
| C29 | H51 | 1.098043 |
| C30 | H55 | 1.089117 |
| C30 | H53 | 1.089782 |
| C30 | H54 | 1.087527 |
| C31 | H58 | 1.095533 |
| C31 | H56 | 1.089965 |
| C31 | H57 | 1.094169 |
| C33 | H59 | 1.085458 |
| C33 | H61 | 1.089263 |
| C33 | H60 | 1.089302 |
Solvation input
| CPCM Dielectric | -0.06871311Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2001.98008351 | Eh |
| Nuclear Repulsion | 4093.72511226 | Eh |
| Electronic Energy | -6095.70519577 | Eh |
| One Electron Energy | -10887.95559193 | Eh |
| Two Electron Energy | 4792.25039616 | Eh |
| Potential Energy | -3996.38976590 | Eh |
| Kinetic Energy | 1994.40968239 | Eh |
| Virial Ratio | 2.00379581 | |
| Dispersion correction | -0.042365108 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.31114 | 3.02202 | -2.28912 |
| y | -10.98584 | 10.33258 | -0.65326 |
| z | -20.83766 | 18.59498 | -2.24268 |
| μ [Debye] | 8.31305 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98008351 | Eh |
| Final Single Point Energy | -2002.02244862 | |
| CPCM Dielectric | -0.06871311 | Eh |
| Nuclear Repulsion | 4093.72511226 | Eh |
| Dispersion correction | -0.042365108 | Eh |
Report data
This HTML file
