GENERAL INFO
| Title: | tolpyralate_CONF771_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376052 |
| 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 | 1.464604 |
| S1 | O4 | 1.463994 |
| S1 | C25 | 1.775633 |
| S1 | C15 | 1.782517 |
| O2 | C16 | 1.352104 |
| O2 | C26 | 1.432096 |
| O3 | C27 | 1.420654 |
| O3 | C21 | 1.331649 |
| O6 | C18 | 1.219922 |
| O7 | C32 | 1.331308 |
| O7 | C27 | 1.418633 |
| O8 | C31 | 1.411628 |
| O8 | C29 | 1.409734 |
| O9 | C33 | 1.432315 |
| O9 | C32 | 1.313395 |
| O10 | C32 | 1.203218 |
| N11 | N12 | 1.344655 |
| N11 | C21 | 1.337397 |
| N11 | C23 | 1.455363 |
| N12 | C24 | 1.309261 |
| C13 | C16 | 1.397697 |
| C13 | C22 | 1.500654 |
| C13 | C14 | 1.395930 |
| C14 | C19 | 1.389517 |
| C14 | C18 | 1.499332 |
| C15 | C16 | 1.395009 |
| C15 | C20 | 1.385309 |
| C17 | C24 | 1.411181 |
| C17 | C18 | 1.447655 |
| C17 | C21 | 1.391592 |
| C19 | C20 | 1.382211 |
| C19 | H34 | 1.082101 |
| C20 | H35 | 1.080499 |
| C22 | H37 | 1.088876 |
| C22 | H36 | 1.089218 |
| C22 | H38 | 1.091078 |
| C23 | H39 | 1.087283 |
| C23 | C28 | 1.516179 |
| C23 | H40 | 1.087836 |
| C24 | H41 | 1.078891 |
| C25 | H42 | 1.088310 |
| C25 | H44 | 1.090157 |
| C25 | H43 | 1.085327 |
| C26 | H45 | 1.092366 |
| C26 | C29 | 1.510191 |
| C26 | H46 | 1.092150 |
| C27 | H47 | 1.091519 |
| C27 | C30 | 1.503123 |
| C28 | H48 | 1.089371 |
| C28 | H49 | 1.089671 |
| C28 | H50 | 1.089793 |
| C29 | H52 | 1.092744 |
| C29 | H51 | 1.097772 |
| C30 | H54 | 1.089254 |
| C30 | H55 | 1.090037 |
| C30 | H53 | 1.087636 |
| C31 | H57 | 1.095623 |
| C31 | H58 | 1.089514 |
| C31 | H56 | 1.093366 |
| C33 | H59 | 1.085509 |
| C33 | H61 | 1.089248 |
| C33 | H60 | 1.089258 |
Solvation input
| CPCM Dielectric | -0.06864040Eh |
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 | -2001.98021804 | Eh |
| Nuclear Repulsion | 4090.41715496 | Eh |
| Electronic Energy | -6092.39737300 | Eh |
| One Electron Energy | -10881.31378266 | Eh |
| Two Electron Energy | 4788.91640967 | Eh |
| Potential Energy | -3996.38469136 | Eh |
| Kinetic Energy | 1994.40447332 | Eh |
| Virial Ratio | 2.00379850 | |
| Dispersion correction | -0.042281159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.46293 | 3.14054 | -2.32239 |
| y | -10.93079 | 10.29151 | -0.63928 |
| z | -20.81632 | 18.58034 | -2.23598 |
| μ [Debye] | 8.35389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98021804 | Eh |
| Final Single Point Energy | -2002.02249919 | |
| CPCM Dielectric | -0.0686404 | Eh |
| Nuclear Repulsion | 4090.41715496 | Eh |
| Dispersion correction | -0.042281159 | Eh |
Report data
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