GENERAL INFO
| Title: | tolpyralate_CONF1082_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376190 |
| 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 | 1.785391 |
| S1 | O5 | 1.454941 |
| S1 | C25 | 1.785957 |
| S1 | O4 | 1.455725 |
| O2 | C16 | 1.352599 |
| O2 | C26 | 1.424889 |
| O3 | C21 | 1.334080 |
| O3 | C27 | 1.414614 |
| O6 | C18 | 1.213501 |
| O7 | C27 | 1.418593 |
| O7 | C32 | 1.333590 |
| O8 | C29 | 1.398606 |
| O8 | C31 | 1.397513 |
| O9 | C32 | 1.319846 |
| O9 | C33 | 1.423129 |
| O10 | C32 | 1.196829 |
| N11 | N12 | 1.340043 |
| N11 | C23 | 1.450280 |
| N11 | C21 | 1.339258 |
| N12 | C24 | 1.307421 |
| C13 | C22 | 1.501351 |
| C13 | C14 | 1.398144 |
| C13 | C16 | 1.396545 |
| C14 | C19 | 1.390033 |
| C14 | C18 | 1.500178 |
| C15 | C20 | 1.384010 |
| C15 | C16 | 1.393132 |
| C17 | C18 | 1.452913 |
| C17 | C21 | 1.392840 |
| C17 | C24 | 1.414053 |
| C19 | H34 | 1.082559 |
| C19 | C20 | 1.382637 |
| C20 | H35 | 1.081043 |
| C22 | H37 | 1.087855 |
| C22 | H38 | 1.090705 |
| C22 | H36 | 1.088660 |
| C23 | H40 | 1.087541 |
| C23 | H39 | 1.090396 |
| C23 | C28 | 1.517928 |
| C24 | H41 | 1.078860 |
| C25 | H44 | 1.085463 |
| C25 | H42 | 1.089752 |
| C25 | H43 | 1.087146 |
| C26 | H45 | 1.095842 |
| C26 | H46 | 1.093686 |
| C26 | C29 | 1.517387 |
| C27 | H47 | 1.089750 |
| C27 | C30 | 1.504319 |
| C28 | H48 | 1.089590 |
| C28 | H50 | 1.088749 |
| C28 | H49 | 1.088332 |
| C29 | H52 | 1.101901 |
| C29 | H51 | 1.089924 |
| C30 | H55 | 1.089526 |
| C30 | H54 | 1.088663 |
| C30 | H53 | 1.088353 |
| C31 | H58 | 1.089544 |
| C31 | H56 | 1.098409 |
| C31 | H57 | 1.097108 |
| C33 | H59 | 1.085984 |
| C33 | H61 | 1.089837 |
| C33 | H60 | 1.089861 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95256233 | Eh |
| Nuclear Repulsion | 3868.08798589 | Eh |
| Electronic Energy | -5870.04054822 | Eh |
| One Electron Energy | -10437.20864272 | Eh |
| Two Electron Energy | 4567.16809450 | Eh |
| Potential Energy | -3996.48660408 | Eh |
| Kinetic Energy | 1994.53404175 | Eh |
| Virial Ratio | 2.00371943 | |
| Dispersion correction | -0.036596279 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.21062 | 6.44949 | -2.76113 |
| y | 1.61695 | -1.66148 | -0.04454 |
| z | -21.32759 | 19.64752 | -1.68007 |
| μ [Debye] | 8.21613 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95256233 | Eh |
| Final Single Point Energy | -2001.98915861 | |
| Nuclear Repulsion | 3868.08798589 | Eh |
| Dispersion correction | -0.036596279 | Eh |
Report data
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