GENERAL INFO
| Title: | tolpyralate_CONF1112_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376187 |
| 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 | 1.784807 |
| S1 | O4 | 1.455923 |
| S1 | O5 | 1.457379 |
| S1 | C15 | 1.786798 |
| O2 | C16 | 1.353084 |
| O2 | C26 | 1.431140 |
| O3 | C21 | 1.335249 |
| O3 | C27 | 1.419358 |
| O6 | C18 | 1.210453 |
| O7 | C27 | 1.403762 |
| O7 | C32 | 1.334184 |
| O8 | C29 | 1.399277 |
| O8 | C31 | 1.403059 |
| O9 | C32 | 1.313003 |
| O9 | C33 | 1.426501 |
| O10 | C32 | 1.199057 |
| N11 | N12 | 1.339903 |
| N11 | C21 | 1.343443 |
| N11 | C23 | 1.449337 |
| N12 | C24 | 1.307569 |
| C13 | C16 | 1.397782 |
| C13 | C22 | 1.502182 |
| C13 | C14 | 1.397299 |
| C14 | C18 | 1.502058 |
| C14 | C19 | 1.391132 |
| C15 | C16 | 1.392611 |
| C15 | C20 | 1.386144 |
| C17 | C24 | 1.412711 |
| C17 | C21 | 1.388535 |
| C17 | C18 | 1.458175 |
| C19 | C20 | 1.381116 |
| C19 | H34 | 1.081650 |
| C20 | H35 | 1.080782 |
| C22 | H36 | 1.087659 |
| C22 | H38 | 1.088835 |
| C22 | H37 | 1.090624 |
| C23 | H39 | 1.088107 |
| C23 | H40 | 1.090949 |
| C23 | C28 | 1.517222 |
| C24 | H41 | 1.078548 |
| C25 | H42 | 1.087263 |
| C25 | H43 | 1.086078 |
| C25 | H44 | 1.089625 |
| C26 | H46 | 1.091627 |
| C26 | H45 | 1.094671 |
| C26 | C29 | 1.520953 |
| C27 | H47 | 1.094704 |
| C27 | C30 | 1.511092 |
| C28 | H49 | 1.089743 |
| C28 | H48 | 1.089318 |
| C28 | H50 | 1.088042 |
| C29 | H52 | 1.098005 |
| C29 | H51 | 1.092971 |
| C30 | H54 | 1.090052 |
| C30 | H53 | 1.088781 |
| C30 | H55 | 1.090508 |
| C31 | H58 | 1.095860 |
| C31 | H56 | 1.089400 |
| C31 | H57 | 1.096583 |
| C33 | H59 | 1.088704 |
| C33 | H61 | 1.084562 |
| C33 | H60 | 1.089925 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94486831 | Eh |
| Nuclear Repulsion | 4142.41637706 | Eh |
| Electronic Energy | -6144.36124537 | Eh |
| One Electron Energy | -10984.97673817 | Eh |
| Two Electron Energy | 4840.61549280 | Eh |
| Potential Energy | -3996.47055015 | Eh |
| Kinetic Energy | 1994.52568184 | Eh |
| Virial Ratio | 2.00371977 | |
| Dispersion correction | -0.043610447 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.52201 | 6.88734 | -0.63467 |
| y | -14.48772 | 13.58474 | -0.90298 |
| z | -14.72310 | 13.86839 | -0.85470 |
| μ [Debye] | 3.54824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.94486831 | Eh |
| Final Single Point Energy | -2001.98847876 | |
| Nuclear Repulsion | 4142.41637706 | Eh |
| Dispersion correction | -0.043610447 | Eh |
Report data
This HTML file
