GENERAL INFO
| Title: | tolpyralate_CONF808_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376095 |
| 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 | 1.462555 |
| S1 | O5 | 1.460723 |
| S1 | C15 | 1.782164 |
| S1 | C25 | 1.775858 |
| O2 | C16 | 1.352888 |
| O2 | C26 | 1.433230 |
| O3 | C21 | 1.332666 |
| O3 | C27 | 1.418494 |
| O6 | C18 | 1.217893 |
| O7 | C32 | 1.332814 |
| O7 | C27 | 1.418337 |
| O8 | C29 | 1.405499 |
| O8 | C31 | 1.408548 |
| O9 | C32 | 1.312652 |
| O9 | C33 | 1.429951 |
| O10 | C32 | 1.201534 |
| N11 | N12 | 1.343540 |
| N11 | C23 | 1.453578 |
| N11 | C21 | 1.334725 |
| N12 | C24 | 1.308329 |
| C13 | C16 | 1.398864 |
| C13 | C14 | 1.396144 |
| C13 | C22 | 1.501282 |
| C14 | C19 | 1.387729 |
| C14 | C18 | 1.502085 |
| C15 | C16 | 1.395773 |
| C15 | C20 | 1.385456 |
| C17 | C18 | 1.442252 |
| C17 | C21 | 1.394246 |
| C17 | C24 | 1.412059 |
| C19 | H34 | 1.082370 |
| C19 | C20 | 1.381755 |
| C20 | H35 | 1.080808 |
| C22 | H36 | 1.088913 |
| C22 | H37 | 1.088685 |
| C22 | H38 | 1.091737 |
| C23 | H40 | 1.087315 |
| C23 | H39 | 1.090537 |
| C23 | C28 | 1.514757 |
| C24 | H41 | 1.079937 |
| C25 | H44 | 1.088252 |
| C25 | H42 | 1.090758 |
| C25 | H43 | 1.086316 |
| C26 | H45 | 1.093125 |
| C26 | H46 | 1.093491 |
| C26 | C29 | 1.509434 |
| C27 | H47 | 1.090455 |
| C27 | C30 | 1.501319 |
| C28 | H49 | 1.089759 |
| C28 | H48 | 1.089346 |
| C28 | H50 | 1.088988 |
| C29 | H52 | 1.098599 |
| C29 | H51 | 1.093083 |
| C30 | H53 | 1.090279 |
| C30 | H55 | 1.088996 |
| C30 | H54 | 1.089022 |
| C31 | H56 | 1.090988 |
| C31 | H57 | 1.096299 |
| C31 | H58 | 1.093930 |
| C33 | H61 | 1.089646 |
| C33 | H59 | 1.089885 |
| C33 | H60 | 1.086014 |
Solvation input
| CPCM Dielectric | -0.05304325Eh |
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 | -2001.98516978 | Eh |
| Nuclear Repulsion | 3875.26545044 | Eh |
| Electronic Energy | -5877.25062023 | Eh |
| One Electron Energy | -10451.98290573 | Eh |
| Two Electron Energy | 4574.73228550 | Eh |
| Potential Energy | -3996.41344557 | Eh |
| Kinetic Energy | 1994.42827579 | Eh |
| Virial Ratio | 2.00378900 | |
| Dispersion correction | -0.037149457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.56115 | 5.82966 | -2.73150 |
| y | 0.44346 | 0.41185 | 0.85531 |
| z | -20.41073 | 18.86204 | -1.54870 |
| μ [Debye] | 8.27202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98516978 | Eh |
| Final Single Point Energy | -2002.02231924 | |
| CPCM Dielectric | -0.05304325 | Eh |
| Nuclear Repulsion | 3875.26545044 | Eh |
| Dispersion correction | -0.037149457 | Eh |
Report data
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