GENERAL INFO
| Title: | tolpyralate_CONF890_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376090 |
| 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 | 1.781638 |
| S1 | C25 | 1.774680 |
| S1 | O4 | 1.462410 |
| S1 | O5 | 1.460654 |
| O2 | C26 | 1.434371 |
| O2 | C16 | 1.352357 |
| O3 | C27 | 1.417256 |
| O3 | C21 | 1.331218 |
| O6 | C18 | 1.219700 |
| O7 | C32 | 1.331560 |
| O7 | C27 | 1.418172 |
| O8 | C29 | 1.405371 |
| O8 | C31 | 1.408203 |
| O9 | C32 | 1.312406 |
| O9 | C33 | 1.430188 |
| O10 | C32 | 1.201914 |
| N11 | N12 | 1.344822 |
| N11 | C21 | 1.334706 |
| N11 | C23 | 1.452668 |
| N12 | C24 | 1.307631 |
| C13 | C14 | 1.397907 |
| C13 | C22 | 1.501638 |
| C13 | C16 | 1.399325 |
| C14 | C19 | 1.390742 |
| C14 | C18 | 1.499647 |
| C15 | C20 | 1.385982 |
| C15 | C16 | 1.394087 |
| C17 | C21 | 1.395035 |
| C17 | C24 | 1.412822 |
| C17 | C18 | 1.443977 |
| C19 | C20 | 1.380538 |
| C19 | H34 | 1.082002 |
| C20 | H35 | 1.080875 |
| C22 | H38 | 1.091053 |
| C22 | H37 | 1.089460 |
| C22 | H36 | 1.088443 |
| C23 | H40 | 1.087799 |
| C23 | H39 | 1.090343 |
| C23 | C28 | 1.516042 |
| C24 | H41 | 1.080064 |
| C25 | H44 | 1.086654 |
| C25 | H42 | 1.088208 |
| C25 | H43 | 1.090882 |
| C26 | H46 | 1.093652 |
| C26 | H45 | 1.093589 |
| C26 | C29 | 1.509422 |
| C27 | H47 | 1.089733 |
| C27 | C30 | 1.501596 |
| C28 | H50 | 1.089692 |
| C28 | H48 | 1.089654 |
| C28 | H49 | 1.089818 |
| C29 | H51 | 1.093430 |
| C29 | H52 | 1.098020 |
| C30 | H53 | 1.088973 |
| C30 | H55 | 1.089060 |
| C30 | H54 | 1.090424 |
| C31 | H56 | 1.090792 |
| C31 | H57 | 1.096531 |
| C31 | H58 | 1.093885 |
| C33 | H59 | 1.089627 |
| C33 | H61 | 1.086075 |
| C33 | H60 | 1.089958 |
Solvation input
| CPCM Dielectric | -0.05291278Eh |
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 | -2001.98568772 | Eh |
| Nuclear Repulsion | 3868.07698423 | Eh |
| Electronic Energy | -5870.06267195 | Eh |
| One Electron Energy | -10437.41547922 | Eh |
| Two Electron Energy | 4567.35280727 | Eh |
| Potential Energy | -3996.41215647 | Eh |
| Kinetic Energy | 1994.42646874 | Eh |
| Virial Ratio | 2.00379017 | |
| Dispersion correction | -0.037186064 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.99411 | 6.08521 | -2.90890 |
| y | -4.40508 | 5.07544 | 0.67036 |
| z | -21.58342 | 19.51417 | -2.06925 |
| μ [Debye] | 9.23232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98568772 | Eh |
| Final Single Point Energy | -2002.02287379 | |
| CPCM Dielectric | -0.05291278 | Eh |
| Nuclear Repulsion | 3868.07698423 | Eh |
| Dispersion correction | -0.037186064 | Eh |
Report data
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