GENERAL INFO
| Title: | tolpyralate_CONF1029_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376122 |
| 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 | 1.462138 |
| S1 | O5 | 1.460483 |
| S1 | C15 | 1.782842 |
| S1 | C25 | 1.776414 |
| O2 | C16 | 1.350922 |
| O2 | C26 | 1.431334 |
| O3 | C27 | 1.418437 |
| O3 | C21 | 1.332584 |
| O6 | C18 | 1.218204 |
| O7 | C27 | 1.419150 |
| O7 | C32 | 1.331648 |
| O8 | C31 | 1.404583 |
| O8 | C29 | 1.404528 |
| O9 | C32 | 1.311985 |
| O9 | C33 | 1.430294 |
| O10 | C32 | 1.202133 |
| N11 | C21 | 1.334223 |
| N11 | N12 | 1.343849 |
| N11 | C23 | 1.452288 |
| N12 | C24 | 1.308842 |
| C13 | C16 | 1.398094 |
| C13 | C22 | 1.501996 |
| C13 | C14 | 1.396621 |
| C14 | C19 | 1.388821 |
| C14 | C18 | 1.499963 |
| C15 | C16 | 1.394524 |
| C15 | C20 | 1.386232 |
| C17 | C18 | 1.444840 |
| C17 | C24 | 1.412394 |
| C17 | C21 | 1.392028 |
| C19 | C20 | 1.382189 |
| C19 | H34 | 1.082330 |
| C20 | H35 | 1.080963 |
| C22 | H38 | 1.088700 |
| C22 | H36 | 1.091473 |
| C22 | H37 | 1.089343 |
| C23 | H40 | 1.088223 |
| C23 | H39 | 1.088634 |
| C23 | C28 | 1.516600 |
| C24 | H41 | 1.079968 |
| C25 | H43 | 1.088386 |
| C25 | H42 | 1.086967 |
| C25 | H44 | 1.090845 |
| C26 | H46 | 1.093780 |
| C26 | H45 | 1.092315 |
| C26 | C29 | 1.502418 |
| C27 | C30 | 1.501460 |
| C27 | H47 | 1.091386 |
| C28 | H49 | 1.090110 |
| C28 | H48 | 1.090275 |
| C28 | H50 | 1.089930 |
| C29 | H51 | 1.098877 |
| C29 | H52 | 1.099406 |
| C30 | H54 | 1.089027 |
| C30 | H53 | 1.090464 |
| C30 | H55 | 1.089130 |
| C31 | H56 | 1.097011 |
| C31 | H57 | 1.096901 |
| C31 | H58 | 1.090259 |
| C33 | H60 | 1.086034 |
| C33 | H61 | 1.089831 |
| C33 | H59 | 1.089730 |
Solvation input
| CPCM Dielectric | -0.05440439Eh |
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 | -2001.98815782 | Eh |
| Nuclear Repulsion | 3868.59611855 | Eh |
| Electronic Energy | -5870.58427637 | Eh |
| One Electron Energy | -10439.33574220 | Eh |
| Two Electron Energy | 4568.75146582 | Eh |
| Potential Energy | -3996.42544221 | Eh |
| Kinetic Energy | 1994.43728438 | Eh |
| Virial Ratio | 2.00378597 | |
| Dispersion correction | -0.035929492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.18623 | 7.53595 | -2.65028 |
| y | -3.65201 | 3.84401 | 0.19200 |
| z | -20.37518 | 17.75622 | -2.61895 |
| μ [Debye] | 9.48324 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98815782 | Eh |
| Final Single Point Energy | -2002.02408732 | |
| CPCM Dielectric | -0.05440439 | Eh |
| Nuclear Repulsion | 3868.59611855 | Eh |
| Dispersion correction | -0.035929492 | Eh |
Report data
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