GENERAL INFO
| Title: | tolpyralate_CONF859_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376093 |
| 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 | 1.460471 |
| S1 | C15 | 1.782421 |
| S1 | O5 | 1.462555 |
| S1 | C25 | 1.775027 |
| O2 | C16 | 1.352556 |
| O2 | C26 | 1.434362 |
| O3 | C21 | 1.333012 |
| O3 | C27 | 1.419925 |
| O6 | C18 | 1.218705 |
| O7 | C32 | 1.332843 |
| O7 | C27 | 1.418412 |
| O8 | C29 | 1.405387 |
| O8 | C31 | 1.408041 |
| O9 | C32 | 1.312284 |
| O9 | C33 | 1.430511 |
| O10 | C32 | 1.201784 |
| N11 | C23 | 1.452778 |
| N11 | N12 | 1.343712 |
| N11 | C21 | 1.334386 |
| N12 | C24 | 1.308535 |
| C13 | C16 | 1.397686 |
| C13 | C22 | 1.500864 |
| C13 | C14 | 1.396772 |
| C14 | C19 | 1.388518 |
| C14 | C18 | 1.499167 |
| C15 | C20 | 1.385878 |
| C15 | C16 | 1.395410 |
| C17 | C18 | 1.443361 |
| C17 | C21 | 1.393989 |
| C17 | C24 | 1.412852 |
| C19 | H34 | 1.082492 |
| C19 | C20 | 1.381976 |
| C20 | H35 | 1.080831 |
| C22 | H38 | 1.090187 |
| C22 | H36 | 1.091263 |
| C22 | H37 | 1.088523 |
| C23 | C28 | 1.516616 |
| C23 | H40 | 1.088881 |
| C23 | H39 | 1.087932 |
| C24 | H41 | 1.079755 |
| C25 | H43 | 1.088213 |
| C25 | H44 | 1.086871 |
| C25 | H42 | 1.090998 |
| C26 | H45 | 1.094114 |
| C26 | C29 | 1.510521 |
| C26 | H46 | 1.093377 |
| C27 | H47 | 1.090388 |
| C27 | C30 | 1.501351 |
| C28 | H50 | 1.090703 |
| C28 | H49 | 1.090077 |
| C28 | H48 | 1.090233 |
| C29 | H52 | 1.093024 |
| C29 | H51 | 1.098696 |
| C30 | H55 | 1.090654 |
| C30 | H54 | 1.089026 |
| C30 | H53 | 1.089241 |
| C31 | H56 | 1.091107 |
| C31 | H57 | 1.094475 |
| C31 | H58 | 1.096796 |
| C33 | H61 | 1.090000 |
| C33 | H59 | 1.089859 |
| C33 | H60 | 1.086034 |
Solvation input
| CPCM Dielectric | -0.05280204Eh |
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 | -2001.98581215 | Eh |
| Nuclear Repulsion | 3843.75672897 | Eh |
| Electronic Energy | -5845.74254112 | Eh |
| One Electron Energy | -10388.92619517 | Eh |
| Two Electron Energy | 4543.18365405 | Eh |
| Potential Energy | -3996.41113894 | Eh |
| Kinetic Energy | 1994.42532678 | Eh |
| Virial Ratio | 2.00379081 | |
| Dispersion correction | -0.036115759 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.05175 | 5.54894 | -3.50281 |
| y | -1.86094 | 0.47665 | -1.38430 |
| z | -15.33672 | 13.64520 | -1.69152 |
| μ [Debye] | 10.49464 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98581215 | Eh |
| Final Single Point Energy | -2002.02192791 | |
| CPCM Dielectric | -0.05280204 | Eh |
| Nuclear Repulsion | 3843.75672897 | Eh |
| Dispersion correction | -0.036115759 | Eh |
Report data
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