GENERAL INFO
| Title: | tolpyralate_CONF197_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376168 |
| 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 | 1.786932 |
| S1 | O4 | 1.454854 |
| S1 | O5 | 1.456868 |
| S1 | C25 | 1.785657 |
| O2 | C16 | 1.354089 |
| O2 | C26 | 1.424582 |
| O3 | C21 | 1.334100 |
| O3 | C27 | 1.414489 |
| O6 | C18 | 1.213673 |
| O7 | C27 | 1.418595 |
| O7 | C32 | 1.334422 |
| O8 | C29 | 1.396367 |
| O8 | C31 | 1.405048 |
| O9 | C32 | 1.318690 |
| O9 | C33 | 1.422531 |
| O10 | C32 | 1.197039 |
| N11 | C23 | 1.449336 |
| N11 | N12 | 1.341291 |
| N11 | C21 | 1.338032 |
| N12 | C24 | 1.308588 |
| C13 | C14 | 1.398056 |
| C13 | C16 | 1.396679 |
| C13 | C22 | 1.502272 |
| C14 | C19 | 1.388002 |
| C14 | C18 | 1.501200 |
| C15 | C20 | 1.384168 |
| C15 | C16 | 1.394617 |
| C17 | C18 | 1.450465 |
| C17 | C21 | 1.391529 |
| C17 | C24 | 1.414101 |
| C19 | C20 | 1.383194 |
| C19 | H34 | 1.082576 |
| C20 | H35 | 1.080907 |
| C22 | H38 | 1.090751 |
| C22 | H37 | 1.086131 |
| C22 | H36 | 1.088320 |
| C23 | C28 | 1.518458 |
| C23 | H40 | 1.088538 |
| C23 | H39 | 1.088750 |
| C24 | H41 | 1.079176 |
| C25 | H42 | 1.085560 |
| C25 | H43 | 1.087385 |
| C25 | H44 | 1.089746 |
| C26 | H45 | 1.092402 |
| C26 | H46 | 1.096798 |
| C26 | C29 | 1.515127 |
| C27 | H47 | 1.089878 |
| C27 | C30 | 1.504089 |
| C28 | H48 | 1.089269 |
| C28 | H50 | 1.089596 |
| C28 | H49 | 1.089012 |
| C29 | H51 | 1.093383 |
| C29 | H52 | 1.101119 |
| C30 | H55 | 1.089612 |
| C30 | H54 | 1.088450 |
| C30 | H53 | 1.088289 |
| C31 | H58 | 1.092651 |
| C31 | H56 | 1.089481 |
| C31 | H57 | 1.097896 |
| C33 | H61 | 1.089669 |
| C33 | H59 | 1.089831 |
| C33 | H60 | 1.086243 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95421925 | Eh |
| Nuclear Repulsion | 3862.93503084 | Eh |
| Electronic Energy | -5864.88925009 | Eh |
| One Electron Energy | -10426.98719869 | Eh |
| Two Electron Energy | 4562.09794860 | Eh |
| Potential Energy | -3996.49001461 | Eh |
| Kinetic Energy | 1994.53579536 | Eh |
| Virial Ratio | 2.00371937 | |
| Dispersion correction | -0.036398560 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.13435 | 2.82183 | -2.31252 |
| y | 0.09243 | 0.23293 | 0.32537 |
| z | -14.59157 | 13.29010 | -1.30147 |
| μ [Debye] | 6.79541 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95421925 | Eh |
| Final Single Point Energy | -2001.99061781 | |
| Nuclear Repulsion | 3862.93503084 | Eh |
| Dispersion correction | -0.036398560 | Eh |
Report data
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