GENERAL INFO
| Title: | tolpyralate_CONF387_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376160 |
| 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 | C25 | 1.785469 |
| S1 | O4 | 1.457127 |
| S1 | O5 | 1.454976 |
| S1 | C15 | 1.784830 |
| O2 | C16 | 1.354782 |
| O2 | C26 | 1.430298 |
| O3 | C27 | 1.416350 |
| O3 | C21 | 1.337798 |
| O6 | C18 | 1.210421 |
| O7 | C32 | 1.333281 |
| O7 | C27 | 1.417403 |
| O8 | C29 | 1.403415 |
| O8 | C31 | 1.401775 |
| O9 | C32 | 1.319567 |
| O9 | C33 | 1.423028 |
| O10 | C32 | 1.197742 |
| N11 | N12 | 1.339577 |
| N11 | C21 | 1.342671 |
| N11 | C23 | 1.449747 |
| N12 | C24 | 1.307836 |
| C13 | C16 | 1.398389 |
| C13 | C14 | 1.400615 |
| C13 | C22 | 1.499578 |
| C14 | C19 | 1.390295 |
| C14 | C18 | 1.500638 |
| C15 | C20 | 1.384695 |
| C15 | C16 | 1.395536 |
| C17 | C18 | 1.459684 |
| C17 | C21 | 1.388796 |
| C17 | C24 | 1.412301 |
| C19 | H34 | 1.081845 |
| C19 | C20 | 1.380542 |
| C20 | H35 | 1.080767 |
| C22 | H38 | 1.088294 |
| C22 | H36 | 1.088804 |
| C22 | H37 | 1.085395 |
| C23 | H40 | 1.087603 |
| C23 | H39 | 1.090677 |
| C23 | C28 | 1.517070 |
| C24 | H41 | 1.078405 |
| C25 | H42 | 1.089503 |
| C25 | H43 | 1.087149 |
| C25 | H44 | 1.085561 |
| C26 | C29 | 1.515353 |
| C26 | H45 | 1.090824 |
| C26 | H46 | 1.094303 |
| C27 | C30 | 1.502550 |
| C27 | H47 | 1.090220 |
| C28 | H50 | 1.089611 |
| C28 | H49 | 1.088373 |
| C28 | H48 | 1.088535 |
| C29 | H51 | 1.100447 |
| C29 | H52 | 1.090326 |
| C30 | H54 | 1.089187 |
| C30 | H53 | 1.089614 |
| C30 | H55 | 1.087469 |
| C31 | H58 | 1.095966 |
| C31 | H56 | 1.097710 |
| C31 | H57 | 1.087637 |
| C33 | H60 | 1.089859 |
| C33 | H61 | 1.085826 |
| C33 | H59 | 1.089590 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94723261 | Eh |
| Nuclear Repulsion | 4143.39697805 | Eh |
| Electronic Energy | -6145.34421066 | Eh |
| One Electron Energy | -10987.87093546 | Eh |
| Two Electron Energy | 4842.52672480 | Eh |
| Potential Energy | -3996.47955286 | Eh |
| Kinetic Energy | 1994.53232026 | Eh |
| Virial Ratio | 2.00371762 | |
| Dispersion correction | -0.044441148 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.98721 | 8.25314 | -0.73407 |
| y | 4.03230 | -3.65167 | 0.38064 |
| z | -18.87003 | 17.26338 | -1.60665 |
| μ [Debye] | 4.59291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.94723261 | Eh |
| Final Single Point Energy | -2001.99167376 | |
| Nuclear Repulsion | 4143.39697805 | Eh |
| Dispersion correction | -0.044441148 | Eh |
Report data
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