GENERAL INFO
| Title: | tolpyralate_CONF678_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376102 |
| 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 | 1.783406 |
| S1 | C25 | 1.776626 |
| S1 | O4 | 1.461862 |
| S1 | O5 | 1.460833 |
| O2 | C16 | 1.353114 |
| O2 | C26 | 1.430216 |
| O3 | C27 | 1.415969 |
| O3 | C21 | 1.331362 |
| O6 | C18 | 1.219346 |
| O7 | C27 | 1.418885 |
| O7 | C32 | 1.331629 |
| O8 | C31 | 1.409175 |
| O8 | C29 | 1.403714 |
| O9 | C32 | 1.313105 |
| O9 | C33 | 1.430289 |
| O10 | C32 | 1.201576 |
| N11 | N12 | 1.344050 |
| N11 | C21 | 1.335004 |
| N11 | C23 | 1.452559 |
| N12 | C24 | 1.307270 |
| C13 | C22 | 1.501477 |
| C13 | C14 | 1.397615 |
| C13 | C16 | 1.398575 |
| C14 | C19 | 1.390396 |
| C14 | C18 | 1.500373 |
| C15 | C20 | 1.385945 |
| C15 | C16 | 1.393608 |
| C17 | C21 | 1.395565 |
| C17 | C24 | 1.413139 |
| C17 | C18 | 1.444893 |
| C19 | C20 | 1.380950 |
| C19 | H34 | 1.082082 |
| C20 | H35 | 1.080880 |
| C22 | H36 | 1.089447 |
| C22 | H37 | 1.091103 |
| C22 | H38 | 1.088171 |
| C23 | H40 | 1.088139 |
| C23 | H39 | 1.089881 |
| C23 | C28 | 1.515757 |
| C24 | H41 | 1.079923 |
| C25 | H42 | 1.086308 |
| C25 | H43 | 1.088318 |
| C25 | H44 | 1.090806 |
| C26 | H46 | 1.093642 |
| C26 | H45 | 1.092855 |
| C26 | C29 | 1.520390 |
| C27 | C30 | 1.501760 |
| C27 | H47 | 1.089696 |
| C28 | H50 | 1.089876 |
| C28 | H48 | 1.089046 |
| C28 | H49 | 1.089891 |
| C29 | H52 | 1.093149 |
| C29 | H51 | 1.098204 |
| C30 | H55 | 1.089014 |
| C30 | H53 | 1.088923 |
| C30 | H54 | 1.090441 |
| C31 | H58 | 1.096195 |
| C31 | H56 | 1.090051 |
| C31 | H57 | 1.095056 |
| C33 | H60 | 1.089657 |
| C33 | H59 | 1.086149 |
| C33 | H61 | 1.089738 |
Solvation input
| CPCM Dielectric | -0.05201504Eh |
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 | -2001.98465308 | Eh |
| Nuclear Repulsion | 3852.41078169 | Eh |
| Electronic Energy | -5854.39543477 | Eh |
| One Electron Energy | -10406.15853103 | Eh |
| Two Electron Energy | 4551.76309626 | Eh |
| Potential Energy | -3996.40458852 | Eh |
| Kinetic Energy | 1994.41993544 | Eh |
| Virial Ratio | 2.00379294 | |
| Dispersion correction | -0.036441404 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.37524 | 5.48550 | -2.88974 |
| y | -10.17140 | 10.61147 | 0.44007 |
| z | -18.63270 | 16.81443 | -1.81827 |
| μ [Debye] | 8.74996 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98465308 | Eh |
| Final Single Point Energy | -2002.02109449 | |
| CPCM Dielectric | -0.05201504 | Eh |
| Nuclear Repulsion | 3852.41078169 | Eh |
| Dispersion correction | -0.036441404 | Eh |
Report data
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