GENERAL INFO
| Title: | tolpyralate_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376113 |
| 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 | O4 | 1.461242 |
| S1 | C15 | 1.781922 |
| S1 | O5 | 1.462335 |
| S1 | C25 | 1.775091 |
| O2 | C16 | 1.351633 |
| O2 | C26 | 1.431990 |
| O3 | C21 | 1.333098 |
| O3 | C27 | 1.419052 |
| O6 | C18 | 1.219071 |
| O7 | C32 | 1.332488 |
| O7 | C27 | 1.418476 |
| O8 | C31 | 1.408506 |
| O8 | C29 | 1.405779 |
| O9 | C32 | 1.312707 |
| O9 | C33 | 1.430027 |
| O10 | C32 | 1.201415 |
| N11 | N12 | 1.343074 |
| N11 | C23 | 1.453701 |
| N11 | C21 | 1.335294 |
| N12 | C24 | 1.307839 |
| C13 | C14 | 1.397266 |
| C13 | C22 | 1.500710 |
| C13 | C16 | 1.397798 |
| C14 | C19 | 1.389331 |
| C14 | C18 | 1.500069 |
| C15 | C20 | 1.385226 |
| C15 | C16 | 1.394551 |
| C17 | C24 | 1.412379 |
| C17 | C21 | 1.395635 |
| C17 | C18 | 1.443841 |
| C19 | H34 | 1.082477 |
| C19 | C20 | 1.382587 |
| C20 | H35 | 1.081059 |
| C22 | H38 | 1.089520 |
| C22 | H36 | 1.091115 |
| C22 | H37 | 1.088586 |
| C23 | H40 | 1.087424 |
| C23 | H39 | 1.090367 |
| C23 | C28 | 1.515219 |
| C24 | H41 | 1.079557 |
| C25 | H42 | 1.085284 |
| C25 | H43 | 1.090902 |
| C25 | H44 | 1.088430 |
| C26 | H45 | 1.093604 |
| C26 | H46 | 1.092684 |
| C26 | C29 | 1.510238 |
| C27 | C30 | 1.501432 |
| C27 | H47 | 1.090082 |
| C28 | H50 | 1.089416 |
| C28 | H48 | 1.089817 |
| C28 | H49 | 1.089098 |
| C29 | H51 | 1.098122 |
| C29 | H52 | 1.093343 |
| C30 | H54 | 1.090461 |
| C30 | H55 | 1.089242 |
| C30 | H53 | 1.089038 |
| C31 | H57 | 1.096594 |
| C31 | H56 | 1.093640 |
| C31 | H58 | 1.090159 |
| C33 | H59 | 1.089727 |
| C33 | H61 | 1.089747 |
| C33 | H60 | 1.086107 |
Solvation input
| CPCM Dielectric | -0.05239011Eh |
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 | -2001.98706082 | Eh |
| Nuclear Repulsion | 3846.12266870 | Eh |
| Electronic Energy | -5848.10972952 | Eh |
| One Electron Energy | -10394.36686990 | Eh |
| Two Electron Energy | 4546.25714038 | Eh |
| Potential Energy | -3996.41792606 | Eh |
| Kinetic Energy | 1994.43086523 | Eh |
| Virial Ratio | 2.00378865 | |
| Dispersion correction | -0.036697184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.40906 | 2.01954 | -3.38952 |
| y | 2.61008 | -2.49375 | 0.11634 |
| z | -18.70495 | 16.53674 | -2.16821 |
| μ [Debye] | 10.23165 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98706082 | Eh |
| Final Single Point Energy | -2002.02375801 | |
| CPCM Dielectric | -0.05239011 | Eh |
| Nuclear Repulsion | 3846.1226687 | Eh |
| Dispersion correction | -0.036697184 | Eh |
Report data
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