GENERAL INFO
| Title: | tolpyralate_CONF880_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376045 |
| 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 | 1.780417 |
| S1 | O4 | 1.464613 |
| S1 | O5 | 1.462935 |
| S1 | C25 | 1.774547 |
| O2 | C16 | 1.352687 |
| O2 | C26 | 1.433924 |
| O3 | C21 | 1.334321 |
| O3 | C27 | 1.420055 |
| O6 | C18 | 1.220617 |
| O7 | C32 | 1.332911 |
| O7 | C27 | 1.419149 |
| O8 | C29 | 1.408901 |
| O8 | C31 | 1.411909 |
| O9 | C32 | 1.312306 |
| O9 | C33 | 1.432308 |
| O10 | C32 | 1.203551 |
| N11 | C23 | 1.453924 |
| N11 | N12 | 1.346103 |
| N11 | C21 | 1.333081 |
| N12 | C24 | 1.309383 |
| C13 | C16 | 1.397807 |
| C13 | C14 | 1.395881 |
| C13 | C22 | 1.500821 |
| C14 | C19 | 1.387604 |
| C14 | C18 | 1.500051 |
| C15 | C16 | 1.395562 |
| C15 | C20 | 1.385689 |
| C17 | C21 | 1.392958 |
| C17 | C18 | 1.440490 |
| C17 | C24 | 1.411657 |
| C19 | H34 | 1.081978 |
| C19 | C20 | 1.382045 |
| C20 | H35 | 1.080505 |
| C22 | H38 | 1.088874 |
| C22 | H36 | 1.088764 |
| C22 | H37 | 1.091470 |
| C23 | C28 | 1.516244 |
| C23 | H40 | 1.087902 |
| C23 | H39 | 1.088227 |
| C24 | H41 | 1.079429 |
| C25 | H44 | 1.087996 |
| C25 | H42 | 1.090322 |
| C25 | H43 | 1.086083 |
| C26 | H45 | 1.092949 |
| C26 | H46 | 1.093179 |
| C26 | C29 | 1.509897 |
| C27 | C30 | 1.500435 |
| C27 | H47 | 1.090473 |
| C28 | H49 | 1.089810 |
| C28 | H48 | 1.089415 |
| C28 | H50 | 1.089599 |
| C29 | H52 | 1.098339 |
| C29 | H51 | 1.092215 |
| C30 | H54 | 1.089787 |
| C30 | H55 | 1.088772 |
| C30 | H53 | 1.088573 |
| C31 | H57 | 1.095737 |
| C31 | H56 | 1.090459 |
| C31 | H58 | 1.093761 |
| C33 | H59 | 1.089213 |
| C33 | H60 | 1.089029 |
| C33 | H61 | 1.085462 |
Solvation input
| CPCM Dielectric | -0.06543012Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.98354993 | Eh |
| Nuclear Repulsion | 3871.75381245 | Eh |
| Electronic Energy | -5873.73736238 | Eh |
| One Electron Energy | -10444.88398538 | Eh |
| Two Electron Energy | 4571.14662300 | Eh |
| Potential Energy | -3996.39926460 | Eh |
| Kinetic Energy | 1994.41571467 | Eh |
| Virial Ratio | 2.00379451 | |
| Dispersion correction | -0.036964372 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.85586 | 5.90981 | -2.94604 |
| y | 2.48087 | -1.52126 | 0.95961 |
| z | -15.58334 | 13.99287 | -1.59048 |
| μ [Debye] | 8.85248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98354993 | Eh |
| Final Single Point Energy | -2002.0205143 | |
| CPCM Dielectric | -0.06543012 | Eh |
| Nuclear Repulsion | 3871.75381245 | Eh |
| Dispersion correction | -0.036964372 | Eh |
Report data
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