GENERAL INFO
| Title: | tolpyralate_CONF1111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376116 |
| 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 | 1.782931 |
| S1 | C25 | 1.775368 |
| S1 | O4 | 1.462374 |
| S1 | O5 | 1.460381 |
| O2 | C16 | 1.352417 |
| O2 | C26 | 1.433309 |
| O3 | C27 | 1.417059 |
| O3 | C21 | 1.331830 |
| O6 | C18 | 1.219604 |
| O7 | C27 | 1.418992 |
| O7 | C32 | 1.331449 |
| O8 | C29 | 1.404126 |
| O8 | C31 | 1.404808 |
| O9 | C32 | 1.312578 |
| O9 | C33 | 1.429987 |
| O10 | C32 | 1.201896 |
| N11 | N12 | 1.344498 |
| N11 | C21 | 1.334881 |
| N11 | C23 | 1.453161 |
| N12 | C24 | 1.307807 |
| C13 | C16 | 1.400305 |
| C13 | C14 | 1.397313 |
| C13 | C22 | 1.501661 |
| C14 | C19 | 1.390797 |
| C14 | C18 | 1.500190 |
| C15 | C16 | 1.393642 |
| C15 | C20 | 1.386541 |
| C17 | C21 | 1.394748 |
| C17 | C24 | 1.412526 |
| C17 | C18 | 1.444594 |
| C19 | C20 | 1.380640 |
| C19 | H34 | 1.082065 |
| C20 | H35 | 1.080894 |
| C22 | H38 | 1.091057 |
| C22 | H37 | 1.088297 |
| C22 | H36 | 1.088370 |
| C23 | H40 | 1.087387 |
| C23 | H39 | 1.090037 |
| C23 | C28 | 1.515404 |
| C24 | H41 | 1.080081 |
| C25 | H44 | 1.086587 |
| C25 | H42 | 1.088182 |
| C25 | H43 | 1.090832 |
| C26 | C29 | 1.502142 |
| C26 | H45 | 1.092286 |
| C26 | H46 | 1.093943 |
| C27 | C30 | 1.501342 |
| C27 | H47 | 1.089915 |
| C28 | H50 | 1.088977 |
| C28 | H48 | 1.088957 |
| C28 | H49 | 1.089815 |
| C29 | H52 | 1.099579 |
| C29 | H51 | 1.099181 |
| C30 | H53 | 1.088981 |
| C30 | H55 | 1.090331 |
| C30 | H54 | 1.088968 |
| C31 | H56 | 1.096999 |
| C31 | H58 | 1.089995 |
| C31 | H57 | 1.096768 |
| C33 | H61 | 1.089840 |
| C33 | H60 | 1.089553 |
| C33 | H59 | 1.086146 |
Solvation input
| CPCM Dielectric | -0.05375901Eh |
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 | -2001.98860312 | Eh |
| Nuclear Repulsion | 3866.86077252 | Eh |
| Electronic Energy | -5868.84937564 | Eh |
| One Electron Energy | -10435.89432178 | Eh |
| Two Electron Energy | 4567.04494614 | Eh |
| Potential Energy | -3996.41370329 | Eh |
| Kinetic Energy | 1994.42510017 | Eh |
| Virial Ratio | 2.00379232 | |
| Dispersion correction | -0.036058431 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.74735 | 7.99829 | -2.74905 |
| y | -8.60238 | 8.37078 | -0.23160 |
| z | -24.81562 | 22.03993 | -2.77569 |
| μ [Debye] | 9.94730 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98860312 | Eh |
| Final Single Point Energy | -2002.02466155 | |
| CPCM Dielectric | -0.05375901 | Eh |
| Nuclear Repulsion | 3866.86077252 | Eh |
| Dispersion correction | -0.036058431 | Eh |
Report data
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