GENERAL INFO
| Title: | tolpyralate_CONF928_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376041 |
| 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 | 1.781981 |
| S1 | O5 | 1.464393 |
| S1 | O4 | 1.462296 |
| S1 | C25 | 1.774389 |
| O2 | C16 | 1.353980 |
| O2 | C26 | 1.433932 |
| O3 | C21 | 1.333604 |
| O3 | C27 | 1.418150 |
| O6 | C18 | 1.220826 |
| O7 | C32 | 1.332269 |
| O7 | C27 | 1.419650 |
| O8 | C31 | 1.408536 |
| O8 | C29 | 1.407864 |
| O9 | C32 | 1.312886 |
| O9 | C33 | 1.432319 |
| O10 | C32 | 1.203316 |
| N11 | N12 | 1.345668 |
| N11 | C23 | 1.454055 |
| N11 | C21 | 1.333953 |
| N12 | C24 | 1.307737 |
| C13 | C22 | 1.500262 |
| C13 | C14 | 1.395665 |
| C13 | C16 | 1.398622 |
| C14 | C19 | 1.388454 |
| C14 | C18 | 1.501560 |
| C15 | C20 | 1.386769 |
| C15 | C16 | 1.395240 |
| C17 | C18 | 1.441679 |
| C17 | C21 | 1.396610 |
| C17 | C24 | 1.412276 |
| C19 | C20 | 1.382104 |
| C19 | H34 | 1.082103 |
| C20 | H35 | 1.080471 |
| C22 | H37 | 1.089092 |
| C22 | H38 | 1.091171 |
| C22 | H36 | 1.087246 |
| C23 | H40 | 1.086719 |
| C23 | H39 | 1.089255 |
| C23 | C28 | 1.514772 |
| C24 | H41 | 1.079145 |
| C25 | H43 | 1.090635 |
| C25 | H42 | 1.086790 |
| C25 | H44 | 1.087866 |
| C26 | H46 | 1.091656 |
| C26 | C29 | 1.501778 |
| C26 | H45 | 1.093148 |
| C27 | H47 | 1.089834 |
| C27 | C30 | 1.501483 |
| C28 | H50 | 1.089320 |
| C28 | H49 | 1.088679 |
| C28 | H48 | 1.088528 |
| C29 | H51 | 1.098758 |
| C29 | H52 | 1.098132 |
| C30 | H55 | 1.090134 |
| C30 | H54 | 1.088470 |
| C30 | H53 | 1.088650 |
| C31 | H56 | 1.095981 |
| C31 | H58 | 1.095835 |
| C31 | H57 | 1.089399 |
| C33 | H59 | 1.089143 |
| C33 | H60 | 1.089083 |
| C33 | H61 | 1.085481 |
Solvation input
| CPCM Dielectric | -0.06596238Eh |
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 | -2001.98676049 | Eh |
| Nuclear Repulsion | 3847.47922570 | Eh |
| Electronic Energy | -5849.46598618 | Eh |
| One Electron Energy | -10397.47325539 | Eh |
| Two Electron Energy | 4548.00726921 | Eh |
| Potential Energy | -3996.38578789 | Eh |
| Kinetic Energy | 1994.39902741 | Eh |
| Virial Ratio | 2.00380452 | |
| Dispersion correction | -0.035520885 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.94304 | 6.69138 | -3.25166 |
| y | -4.19166 | 2.94391 | -1.24775 |
| z | -24.05649 | 21.66663 | -2.38986 |
| μ [Debye] | 10.73638 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98676049 | Eh |
| Final Single Point Energy | -2002.02228137 | |
| CPCM Dielectric | -0.06596238 | Eh |
| Nuclear Repulsion | 3847.4792257 | Eh |
| Dispersion correction | -0.035520885 | Eh |
Report data
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