GENERAL INFO
| Title: | tolpyralate_CONF385_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376161 |
| 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 | 1.789240 |
| S1 | O5 | 1.455482 |
| S1 | O4 | 1.455285 |
| S1 | C25 | 1.785945 |
| O2 | C16 | 1.352487 |
| O2 | C26 | 1.434756 |
| O3 | C21 | 1.330012 |
| O3 | C27 | 1.414041 |
| O6 | C18 | 1.216848 |
| O7 | C32 | 1.328695 |
| O7 | C27 | 1.418000 |
| O8 | C29 | 1.400629 |
| O8 | C31 | 1.399712 |
| O9 | C32 | 1.318125 |
| O9 | C33 | 1.421577 |
| O10 | C32 | 1.199530 |
| N11 | N12 | 1.343027 |
| N11 | C23 | 1.448552 |
| N11 | C21 | 1.336701 |
| N12 | C24 | 1.304294 |
| C13 | C14 | 1.396243 |
| C13 | C16 | 1.398953 |
| C13 | C22 | 1.499602 |
| C14 | C19 | 1.392414 |
| C14 | C18 | 1.500207 |
| C15 | C20 | 1.386143 |
| C15 | C16 | 1.394398 |
| C17 | C18 | 1.448545 |
| C17 | C21 | 1.395676 |
| C17 | C24 | 1.416621 |
| C19 | H34 | 1.082492 |
| C19 | C20 | 1.380864 |
| C20 | H35 | 1.080779 |
| C22 | H38 | 1.088034 |
| C22 | H36 | 1.088181 |
| C22 | H37 | 1.088744 |
| C23 | H40 | 1.087967 |
| C23 | H39 | 1.091127 |
| C23 | C28 | 1.518508 |
| C24 | H41 | 1.078969 |
| C25 | H44 | 1.087292 |
| C25 | H43 | 1.085492 |
| C25 | H42 | 1.089560 |
| C26 | H45 | 1.094213 |
| C26 | H46 | 1.090262 |
| C26 | C29 | 1.511349 |
| C27 | C30 | 1.504107 |
| C27 | H47 | 1.090589 |
| C28 | H50 | 1.089764 |
| C28 | H49 | 1.088886 |
| C28 | H48 | 1.087905 |
| C29 | H51 | 1.095843 |
| C29 | H52 | 1.099910 |
| C30 | H54 | 1.088695 |
| C30 | H53 | 1.086529 |
| C30 | H55 | 1.089616 |
| C31 | H56 | 1.096450 |
| C31 | H57 | 1.088794 |
| C31 | H58 | 1.096903 |
| C33 | H60 | 1.089851 |
| C33 | H61 | 1.086026 |
| C33 | H59 | 1.090373 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95028053 | Eh |
| Nuclear Repulsion | 3898.70898876 | Eh |
| Electronic Energy | -5900.65926929 | Eh |
| One Electron Energy | -10498.78802841 | Eh |
| Two Electron Energy | 4598.12875912 | Eh |
| Potential Energy | -3996.47273741 | Eh |
| Kinetic Energy | 1994.52245688 | Eh |
| Virial Ratio | 2.00372411 | |
| Dispersion correction | -0.038572596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.77607 | 6.80516 | -1.97090 |
| y | 6.54427 | -6.23396 | 0.31031 |
| z | 0.51528 | -0.12470 | 0.39058 |
| μ [Debye] | 5.16761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95028053 | Eh |
| Final Single Point Energy | -2001.98885312 | |
| Nuclear Repulsion | 3898.70898876 | Eh |
| Dispersion correction | -0.038572596 | Eh |
Report data
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