GENERAL INFO
| Title: | tolpyralate_CONF392_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376105 |
| 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 | 1.460820 |
| S1 | C15 | 1.780779 |
| S1 | O5 | 1.462120 |
| S1 | C25 | 1.775460 |
| O2 | C26 | 1.434251 |
| O2 | C16 | 1.353050 |
| O3 | C21 | 1.334451 |
| O3 | C27 | 1.430173 |
| O6 | C18 | 1.216956 |
| O7 | C27 | 1.409326 |
| O7 | C32 | 1.335776 |
| O8 | C31 | 1.404592 |
| O8 | C29 | 1.403985 |
| O9 | C33 | 1.430385 |
| O9 | C32 | 1.311307 |
| O10 | C32 | 1.200785 |
| N11 | C21 | 1.337411 |
| N11 | N12 | 1.340096 |
| N11 | C23 | 1.451235 |
| N12 | C24 | 1.309152 |
| C13 | C16 | 1.398720 |
| C13 | C14 | 1.396461 |
| C13 | C22 | 1.501536 |
| C14 | C19 | 1.390622 |
| C14 | C18 | 1.497109 |
| C15 | C16 | 1.393172 |
| C15 | C20 | 1.386704 |
| C17 | C24 | 1.410934 |
| C17 | C21 | 1.391521 |
| C17 | C18 | 1.453064 |
| C19 | C20 | 1.380156 |
| C19 | H34 | 1.081800 |
| C20 | H35 | 1.080890 |
| C22 | H37 | 1.087881 |
| C22 | H36 | 1.089060 |
| C22 | H38 | 1.091035 |
| C23 | C28 | 1.515977 |
| C23 | H39 | 1.089827 |
| C23 | H40 | 1.087874 |
| C24 | H41 | 1.079519 |
| C25 | H42 | 1.090860 |
| C25 | H43 | 1.088279 |
| C25 | H44 | 1.086531 |
| C26 | H46 | 1.091865 |
| C26 | H45 | 1.093729 |
| C26 | C29 | 1.502813 |
| C27 | H47 | 1.092974 |
| C27 | C30 | 1.500938 |
| C28 | H49 | 1.090332 |
| C28 | H50 | 1.089944 |
| C28 | H48 | 1.089304 |
| C29 | H52 | 1.099313 |
| C29 | H51 | 1.099603 |
| C30 | H54 | 1.089188 |
| C30 | H53 | 1.089339 |
| C30 | H55 | 1.090802 |
| C31 | H58 | 1.096779 |
| C31 | H57 | 1.090021 |
| C31 | H56 | 1.096947 |
| C33 | H60 | 1.085401 |
| C33 | H61 | 1.089099 |
| C33 | H59 | 1.088807 |
Solvation input
| CPCM Dielectric | -0.05494736Eh |
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 | -2001.98316289 | Eh |
| Nuclear Repulsion | 4105.10448962 | Eh |
| Electronic Energy | -6107.08765251 | Eh |
| One Electron Energy | -10911.86261489 | Eh |
| Two Electron Energy | 4804.77496238 | Eh |
| Potential Energy | -3996.43984867 | Eh |
| Kinetic Energy | 1994.45668578 | Eh |
| Virial Ratio | 2.00377370 | |
| Dispersion correction | -0.041738808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.58708 | -1.71035 | -0.12327 |
| y | -26.20612 | 24.01623 | -2.18989 |
| z | -6.85053 | 5.61613 | -1.23440 |
| μ [Debye] | 6.39734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98316289 | Eh |
| Final Single Point Energy | -2002.0249017 | |
| CPCM Dielectric | -0.05494736 | Eh |
| Nuclear Repulsion | 4105.10448962 | Eh |
| Dispersion correction | -0.041738808 | Eh |
Report data
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