GENERAL INFO
| Title: | tolpyralate_CONF934_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376084 |
| 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 | 1.462440 |
| S1 | O5 | 1.460973 |
| S1 | C25 | 1.775279 |
| S1 | C15 | 1.783241 |
| O2 | C26 | 1.431116 |
| O2 | C16 | 1.351014 |
| O3 | C27 | 1.421690 |
| O3 | C21 | 1.336881 |
| O6 | C18 | 1.216767 |
| O7 | C32 | 1.335138 |
| O7 | C27 | 1.415537 |
| O8 | C29 | 1.404286 |
| O8 | C31 | 1.405397 |
| O9 | C32 | 1.312527 |
| O9 | C33 | 1.430515 |
| O10 | C32 | 1.200898 |
| N11 | C21 | 1.338907 |
| N11 | N12 | 1.340718 |
| N11 | C23 | 1.453949 |
| N12 | C24 | 1.308344 |
| C13 | C16 | 1.398058 |
| C13 | C14 | 1.397074 |
| C13 | C22 | 1.501647 |
| C14 | C19 | 1.390650 |
| C14 | C18 | 1.496973 |
| C15 | C20 | 1.386205 |
| C15 | C16 | 1.394088 |
| C17 | C18 | 1.451226 |
| C17 | C21 | 1.393485 |
| C17 | C24 | 1.411322 |
| C19 | C20 | 1.382302 |
| C19 | H34 | 1.082257 |
| C20 | H35 | 1.081072 |
| C22 | H38 | 1.090985 |
| C22 | H37 | 1.089743 |
| C22 | H36 | 1.088946 |
| C23 | C28 | 1.515117 |
| C23 | H39 | 1.090759 |
| C23 | H40 | 1.087523 |
| C24 | H41 | 1.079694 |
| C25 | H42 | 1.091347 |
| C25 | H43 | 1.086711 |
| C25 | H44 | 1.088865 |
| C26 | C29 | 1.502837 |
| C26 | H45 | 1.092755 |
| C26 | H46 | 1.092543 |
| C27 | C30 | 1.500796 |
| C27 | H47 | 1.089979 |
| C28 | H49 | 1.089719 |
| C28 | H50 | 1.089870 |
| C28 | H48 | 1.089451 |
| C29 | H52 | 1.099312 |
| C29 | H51 | 1.099837 |
| C30 | H53 | 1.089330 |
| C30 | H54 | 1.090494 |
| C30 | H55 | 1.090017 |
| C31 | H57 | 1.090306 |
| C31 | H56 | 1.097556 |
| C31 | H58 | 1.097424 |
| C33 | H60 | 1.089867 |
| C33 | H61 | 1.086262 |
| C33 | H59 | 1.090144 |
Solvation input
| CPCM Dielectric | -0.05726192Eh |
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 | -2001.98451565 | Eh |
| Nuclear Repulsion | 4038.63041243 | Eh |
| Electronic Energy | -6040.61492808 | Eh |
| One Electron Energy | -10778.43552295 | Eh |
| Two Electron Energy | 4737.82059487 | Eh |
| Potential Energy | -3996.40370077 | Eh |
| Kinetic Energy | 1994.41918513 | Eh |
| Virial Ratio | 2.00379325 | |
| Dispersion correction | -0.040320185 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.48754 | -1.36198 | -0.87444 |
| y | -23.04800 | 20.15194 | -2.89606 |
| z | 2.59531 | -2.47909 | 0.11622 |
| μ [Debye] | 7.69511 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98451565 | Eh |
| Final Single Point Energy | -2002.02483583 | |
| CPCM Dielectric | -0.05726192 | Eh |
| Nuclear Repulsion | 4038.63041243 | Eh |
| Dispersion correction | -0.040320185 | Eh |
Report data
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