GENERAL INFO
| Title: | tolpyralate_CONF963_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376082 |
| 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 | 1.783384 |
| S1 | O4 | 1.462263 |
| S1 | O5 | 1.460303 |
| S1 | C25 | 1.775152 |
| O2 | C16 | 1.352800 |
| O2 | C26 | 1.434380 |
| O3 | C27 | 1.417386 |
| O3 | C21 | 1.332514 |
| O6 | C18 | 1.218651 |
| O7 | C27 | 1.417962 |
| O7 | C32 | 1.332316 |
| O8 | C31 | 1.408294 |
| O8 | C29 | 1.405203 |
| O9 | C32 | 1.311973 |
| O9 | C33 | 1.431007 |
| O10 | C32 | 1.201958 |
| N11 | C21 | 1.334477 |
| N11 | C23 | 1.452206 |
| N11 | N12 | 1.343737 |
| N12 | C24 | 1.308324 |
| C13 | C22 | 1.502632 |
| C13 | C14 | 1.397734 |
| C13 | C16 | 1.398987 |
| C14 | C19 | 1.389159 |
| C14 | C18 | 1.500230 |
| C15 | C16 | 1.394981 |
| C15 | C20 | 1.386023 |
| C17 | C21 | 1.393520 |
| C17 | C24 | 1.412883 |
| C17 | C18 | 1.445037 |
| C19 | C20 | 1.381127 |
| C19 | H34 | 1.082128 |
| C20 | H35 | 1.080794 |
| C22 | H36 | 1.089199 |
| C22 | H37 | 1.090978 |
| C22 | H38 | 1.088860 |
| C23 | H40 | 1.089067 |
| C23 | H39 | 1.088705 |
| C23 | C28 | 1.517181 |
| C24 | H41 | 1.079954 |
| C25 | H43 | 1.090579 |
| C25 | H44 | 1.086548 |
| C25 | H42 | 1.087866 |
| C26 | H46 | 1.093669 |
| C26 | C29 | 1.509992 |
| C26 | H45 | 1.093355 |
| C27 | C30 | 1.500335 |
| C27 | H47 | 1.090377 |
| C28 | H50 | 1.090026 |
| C28 | H49 | 1.090200 |
| C28 | H48 | 1.089919 |
| C29 | H51 | 1.093306 |
| C29 | H52 | 1.098681 |
| C30 | H55 | 1.088159 |
| C30 | H54 | 1.089443 |
| C30 | H53 | 1.088747 |
| C31 | H57 | 1.096538 |
| C31 | H58 | 1.093793 |
| C31 | H56 | 1.090701 |
| C33 | H61 | 1.089968 |
| C33 | H59 | 1.086008 |
| C33 | H60 | 1.089932 |
Solvation input
| CPCM Dielectric | -0.05333698Eh |
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 | -2001.98548792 | Eh |
| Nuclear Repulsion | 3864.63259789 | Eh |
| Electronic Energy | -5866.61808581 | Eh |
| One Electron Energy | -10430.61192859 | Eh |
| Two Electron Energy | 4563.99384278 | Eh |
| Potential Energy | -3996.41148083 | Eh |
| Kinetic Energy | 1994.42599291 | Eh |
| Virial Ratio | 2.00379031 | |
| Dispersion correction | -0.036707091 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.63545 | 5.92484 | -2.71061 |
| y | -2.37986 | 3.22724 | 0.84737 |
| z | -16.80224 | 14.82039 | -1.98186 |
| μ [Debye] | 8.80255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98548792 | Eh |
| Final Single Point Energy | -2002.02219501 | |
| CPCM Dielectric | -0.05333698 | Eh |
| Nuclear Repulsion | 3864.63259789 | Eh |
| Dispersion correction | -0.036707091 | Eh |
Report data
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