GENERAL INFO
| Title: | tolpyralate_CONF73_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376145 |
| 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 | O4 | 1.455357 |
| S1 | C25 | 1.786118 |
| S1 | C15 | 1.785155 |
| S1 | O5 | 1.455585 |
| O2 | C26 | 1.425282 |
| O2 | C16 | 1.354479 |
| O3 | C21 | 1.334226 |
| O3 | C27 | 1.414337 |
| O6 | C18 | 1.212766 |
| O7 | C32 | 1.335498 |
| O7 | C27 | 1.417351 |
| O8 | C31 | 1.403067 |
| O8 | C29 | 1.403209 |
| O9 | C32 | 1.319003 |
| O9 | C33 | 1.422429 |
| O10 | C32 | 1.197015 |
| N11 | C21 | 1.338366 |
| N11 | C23 | 1.448091 |
| N11 | N12 | 1.341664 |
| N12 | C24 | 1.308856 |
| C13 | C16 | 1.399385 |
| C13 | C14 | 1.392195 |
| C13 | C22 | 1.502672 |
| C14 | C19 | 1.389646 |
| C14 | C18 | 1.501614 |
| C15 | C20 | 1.387791 |
| C15 | C16 | 1.394491 |
| C17 | C18 | 1.450893 |
| C17 | C21 | 1.390637 |
| C17 | C24 | 1.414690 |
| C19 | H34 | 1.082003 |
| C19 | C20 | 1.379484 |
| C20 | H35 | 1.080872 |
| C22 | H37 | 1.089389 |
| C22 | H36 | 1.091596 |
| C22 | H38 | 1.088712 |
| C23 | H39 | 1.089064 |
| C23 | H40 | 1.088272 |
| C23 | C28 | 1.518647 |
| C24 | H41 | 1.080369 |
| C25 | H43 | 1.087350 |
| C25 | H44 | 1.085702 |
| C25 | H42 | 1.089584 |
| C26 | H46 | 1.093199 |
| C26 | H45 | 1.090222 |
| C26 | C29 | 1.510380 |
| C27 | H47 | 1.089640 |
| C27 | C30 | 1.504554 |
| C28 | H50 | 1.089233 |
| C28 | H49 | 1.089332 |
| C28 | H48 | 1.089671 |
| C29 | H51 | 1.101288 |
| C29 | H52 | 1.092936 |
| C30 | H53 | 1.088430 |
| C30 | H54 | 1.088518 |
| C30 | H55 | 1.089624 |
| C31 | H56 | 1.097045 |
| C31 | H58 | 1.089350 |
| C31 | H57 | 1.095647 |
| C33 | H61 | 1.090143 |
| C33 | H59 | 1.086343 |
| C33 | H60 | 1.089931 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95114363 | Eh |
| Nuclear Repulsion | 3973.19439837 | Eh |
| Electronic Energy | -5975.14554199 | Eh |
| One Electron Energy | -10648.16732679 | Eh |
| Two Electron Energy | 4673.02178480 | Eh |
| Potential Energy | -3996.48760005 | Eh |
| Kinetic Energy | 1994.53645642 | Eh |
| Virial Ratio | 2.00371750 | |
| Dispersion correction | -0.038571335 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.97816 | 7.34514 | -1.63302 |
| y | -14.63181 | 13.85644 | -0.77537 |
| z | 3.88432 | -3.31081 | 0.57352 |
| μ [Debye] | 4.82063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95114363 | Eh |
| Final Single Point Energy | -2001.98971496 | |
| Nuclear Repulsion | 3973.19439837 | Eh |
| Dispersion correction | -0.038571335 | Eh |
Report data
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