GENERAL INFO
| Title: | tolpyralate_CONF1183_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376114 |
| 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 | 1.783616 |
| S1 | C25 | 1.775551 |
| S1 | O4 | 1.462284 |
| S1 | O5 | 1.460278 |
| O2 | C16 | 1.352228 |
| O2 | C26 | 1.434788 |
| O3 | C27 | 1.416434 |
| O3 | C21 | 1.331686 |
| O6 | C18 | 1.219692 |
| O7 | C27 | 1.418793 |
| O7 | C32 | 1.330869 |
| O8 | C29 | 1.406512 |
| O8 | C31 | 1.407701 |
| O9 | C32 | 1.312661 |
| O9 | C33 | 1.429901 |
| O10 | C32 | 1.201891 |
| N11 | N12 | 1.344243 |
| N11 | C21 | 1.335141 |
| N11 | C23 | 1.453033 |
| N12 | C24 | 1.307762 |
| C13 | C16 | 1.400771 |
| C13 | C14 | 1.397455 |
| C13 | C22 | 1.501685 |
| C14 | C19 | 1.391680 |
| C14 | C18 | 1.500469 |
| C15 | C16 | 1.393179 |
| C15 | C20 | 1.386894 |
| C17 | C21 | 1.394982 |
| C17 | C24 | 1.412618 |
| C17 | C18 | 1.445255 |
| C19 | C20 | 1.380432 |
| C19 | H34 | 1.082042 |
| C20 | H35 | 1.080959 |
| C22 | H38 | 1.091215 |
| C22 | H37 | 1.088875 |
| C22 | H36 | 1.088266 |
| C23 | H40 | 1.087445 |
| C23 | H39 | 1.090173 |
| C23 | C28 | 1.515783 |
| C24 | H41 | 1.080034 |
| C25 | H42 | 1.088175 |
| C25 | H43 | 1.090912 |
| C25 | H44 | 1.086753 |
| C26 | C29 | 1.508411 |
| C26 | H45 | 1.092611 |
| C26 | H46 | 1.093983 |
| C27 | C30 | 1.501743 |
| C27 | H47 | 1.090259 |
| C28 | H48 | 1.089009 |
| C28 | H50 | 1.089056 |
| C28 | H49 | 1.089727 |
| C29 | H52 | 1.093465 |
| C29 | H51 | 1.098188 |
| C30 | H55 | 1.088841 |
| C30 | H54 | 1.090360 |
| C30 | H53 | 1.088956 |
| C31 | H58 | 1.096779 |
| C31 | H56 | 1.090104 |
| C31 | H57 | 1.095634 |
| C33 | H61 | 1.089843 |
| C33 | H59 | 1.086110 |
| C33 | H60 | 1.089579 |
Solvation input
| CPCM Dielectric | -0.05528129Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.98670843 | Eh |
| Nuclear Repulsion | 3883.65255300 | Eh |
| Electronic Energy | -5885.63926142 | Eh |
| One Electron Energy | -10468.73547350 | Eh |
| Two Electron Energy | 4583.09621208 | Eh |
| Potential Energy | -3996.40175505 | Eh |
| Kinetic Energy | 1994.41504662 | Eh |
| Virial Ratio | 2.00379643 | |
| Dispersion correction | -0.037021780 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.58305 | 11.15278 | -3.43027 |
| y | -10.76837 | 10.24582 | -0.52255 |
| z | -21.73212 | 19.54204 | -2.19008 |
| μ [Debye] | 10.42951 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98670843 | Eh |
| Final Single Point Energy | -2002.02373021 | |
| CPCM Dielectric | -0.05528129 | Eh |
| Nuclear Repulsion | 3883.652553 | Eh |
| Dispersion correction | -0.037021780 | Eh |
Report data
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