GENERAL INFO
| Title: | tolpyralate_CONF967_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376036 |
| 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 | O5 | 1.462276 |
| S1 | C15 | 1.782138 |
| S1 | O4 | 1.463928 |
| S1 | C25 | 1.773446 |
| O2 | C16 | 1.353269 |
| O2 | C26 | 1.433760 |
| O3 | C21 | 1.335613 |
| O3 | C27 | 1.420540 |
| O6 | C18 | 1.220446 |
| O7 | C27 | 1.419444 |
| O7 | C32 | 1.333385 |
| O8 | C31 | 1.408797 |
| O8 | C29 | 1.407914 |
| O9 | C32 | 1.312125 |
| O9 | C33 | 1.432885 |
| O10 | C32 | 1.203215 |
| N11 | C23 | 1.454091 |
| N11 | N12 | 1.345487 |
| N11 | C21 | 1.333618 |
| N12 | C24 | 1.309407 |
| C13 | C16 | 1.397748 |
| C13 | C22 | 1.500836 |
| C13 | C14 | 1.396823 |
| C14 | C19 | 1.388708 |
| C14 | C18 | 1.501464 |
| C15 | C16 | 1.395308 |
| C15 | C20 | 1.386169 |
| C17 | C18 | 1.441684 |
| C17 | C21 | 1.394105 |
| C17 | C24 | 1.411602 |
| C19 | H34 | 1.082192 |
| C19 | C20 | 1.383039 |
| C20 | H35 | 1.080622 |
| C22 | H36 | 1.087770 |
| C22 | H37 | 1.087827 |
| C22 | H38 | 1.090954 |
| C23 | C28 | 1.515559 |
| C23 | H40 | 1.087780 |
| C23 | H39 | 1.087784 |
| C24 | H41 | 1.079233 |
| C25 | H44 | 1.087828 |
| C25 | H42 | 1.090443 |
| C25 | H43 | 1.086639 |
| C26 | H45 | 1.091521 |
| C26 | H46 | 1.093134 |
| C26 | C29 | 1.501173 |
| C27 | H47 | 1.090268 |
| C27 | C30 | 1.500804 |
| C28 | H49 | 1.089525 |
| C28 | H48 | 1.089750 |
| C28 | H50 | 1.089487 |
| C29 | H52 | 1.098768 |
| C29 | H51 | 1.098036 |
| C30 | H54 | 1.089885 |
| C30 | H53 | 1.088523 |
| C30 | H55 | 1.088558 |
| C31 | H58 | 1.089394 |
| C31 | H57 | 1.095940 |
| C31 | H56 | 1.095930 |
| C33 | H60 | 1.089191 |
| C33 | H61 | 1.089034 |
| C33 | H59 | 1.085405 |
Solvation input
| CPCM Dielectric | -0.06607371Eh |
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 | -2001.98570632 | Eh |
| Nuclear Repulsion | 3859.68397290 | Eh |
| Electronic Energy | -5861.66967923 | Eh |
| One Electron Energy | -10421.92590720 | Eh |
| Two Electron Energy | 4560.25622797 | Eh |
| Potential Energy | -3996.39727819 | Eh |
| Kinetic Energy | 1994.41157186 | Eh |
| Virial Ratio | 2.00379768 | |
| Dispersion correction | -0.035424106 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.46079 | 5.77018 | -2.69061 |
| y | 2.00669 | -1.56045 | 0.44623 |
| z | -18.80693 | 16.66610 | -2.14083 |
| μ [Debye] | 8.81298 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98570632 | Eh |
| Final Single Point Energy | -2002.02113043 | |
| CPCM Dielectric | -0.06607371 | Eh |
| Nuclear Repulsion | 3859.6839729 | Eh |
| Dispersion correction | -0.035424106 | Eh |
Report data
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