GENERAL INFO
| Title: | tolpyralate_CONF160_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376107 |
| 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 | C25 | 1.776913 |
| S1 | O5 | 1.462319 |
| S1 | C15 | 1.784157 |
| S1 | O4 | 1.461202 |
| O2 | C26 | 1.430958 |
| O2 | C16 | 1.352154 |
| O3 | C21 | 1.333041 |
| O3 | C27 | 1.420671 |
| O6 | C18 | 1.218026 |
| O7 | C32 | 1.334078 |
| O7 | C27 | 1.417166 |
| O8 | C29 | 1.406549 |
| O8 | C31 | 1.408003 |
| O9 | C33 | 1.430342 |
| O9 | C32 | 1.312492 |
| O10 | C32 | 1.200912 |
| N11 | C21 | 1.335406 |
| N11 | C23 | 1.452243 |
| N11 | N12 | 1.342266 |
| N12 | C24 | 1.308321 |
| C13 | C16 | 1.398193 |
| C13 | C14 | 1.397593 |
| C13 | C22 | 1.500897 |
| C14 | C19 | 1.389277 |
| C14 | C18 | 1.501305 |
| C15 | C16 | 1.395265 |
| C15 | C20 | 1.385082 |
| C17 | C18 | 1.444358 |
| C17 | C21 | 1.395585 |
| C17 | C24 | 1.412303 |
| C19 | H34 | 1.082798 |
| C19 | C20 | 1.382428 |
| C20 | H35 | 1.080934 |
| C22 | H38 | 1.087272 |
| C22 | H37 | 1.091944 |
| C22 | H36 | 1.087960 |
| C23 | H40 | 1.087368 |
| C23 | H39 | 1.089873 |
| C23 | C28 | 1.516056 |
| C24 | H41 | 1.079680 |
| C25 | H42 | 1.090694 |
| C25 | H43 | 1.088066 |
| C25 | H44 | 1.086029 |
| C26 | H46 | 1.093276 |
| C26 | H45 | 1.094006 |
| C26 | C29 | 1.510237 |
| C27 | H47 | 1.089269 |
| C27 | C30 | 1.501185 |
| C28 | H49 | 1.089166 |
| C28 | H50 | 1.089467 |
| C28 | H48 | 1.089780 |
| C29 | H52 | 1.093662 |
| C29 | H51 | 1.097770 |
| C30 | H55 | 1.089167 |
| C30 | H53 | 1.089060 |
| C30 | H54 | 1.090211 |
| C31 | H57 | 1.096429 |
| C31 | H58 | 1.090196 |
| C31 | H56 | 1.094272 |
| C33 | H60 | 1.089711 |
| C33 | H61 | 1.089618 |
| C33 | H59 | 1.086006 |
Solvation input
| CPCM Dielectric | -0.05248162Eh |
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 | -2001.98566053 | Eh |
| Nuclear Repulsion | 3851.65449214 | Eh |
| Electronic Energy | -5853.64015266 | Eh |
| One Electron Energy | -10405.67792610 | Eh |
| Two Electron Energy | 4552.03777344 | Eh |
| Potential Energy | -3996.41711915 | Eh |
| Kinetic Energy | 1994.43145862 | Eh |
| Virial Ratio | 2.00378765 | |
| Dispersion correction | -0.036310898 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.27046 | -1.49180 | -2.76225 |
| y | -7.50904 | 7.21674 | -0.29230 |
| z | 8.23329 | -6.91107 | 1.32222 |
| μ [Debye] | 7.81939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98566053 | Eh |
| Final Single Point Energy | -2002.02197142 | |
| CPCM Dielectric | -0.05248162 | Eh |
| Nuclear Repulsion | 3851.65449214 | Eh |
| Dispersion correction | -0.036310898 | Eh |
Report data
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