GENERAL INFO
| Title: | tolpyralate_CONF880_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376091 |
| 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 | 1.462686 |
| S1 | O5 | 1.460563 |
| S1 | C15 | 1.781308 |
| S1 | C25 | 1.776032 |
| O2 | C16 | 1.352832 |
| O2 | C26 | 1.433045 |
| O3 | C21 | 1.332882 |
| O3 | C27 | 1.419587 |
| O6 | C18 | 1.218263 |
| O7 | C32 | 1.332469 |
| O7 | C27 | 1.418218 |
| O8 | C29 | 1.405440 |
| O8 | C31 | 1.408299 |
| O9 | C32 | 1.312150 |
| O9 | C33 | 1.430344 |
| O10 | C32 | 1.201674 |
| N11 | C23 | 1.452417 |
| N11 | N12 | 1.344050 |
| N11 | C21 | 1.334163 |
| N12 | C24 | 1.308876 |
| C13 | C16 | 1.398136 |
| C13 | C14 | 1.396140 |
| C13 | C22 | 1.500851 |
| C14 | C19 | 1.387377 |
| C14 | C18 | 1.501244 |
| C15 | C16 | 1.395683 |
| C15 | C20 | 1.385550 |
| C17 | C21 | 1.392708 |
| C17 | C18 | 1.442448 |
| C17 | C24 | 1.412325 |
| C19 | H34 | 1.082281 |
| C19 | C20 | 1.381937 |
| C20 | H35 | 1.080830 |
| C22 | H38 | 1.088879 |
| C22 | H36 | 1.088708 |
| C22 | H37 | 1.091624 |
| C23 | C28 | 1.516124 |
| C23 | H40 | 1.088282 |
| C23 | H39 | 1.087768 |
| C24 | H41 | 1.079905 |
| C25 | H44 | 1.088315 |
| C25 | H42 | 1.090814 |
| C25 | H43 | 1.086227 |
| C26 | H45 | 1.093126 |
| C26 | H46 | 1.093623 |
| C26 | C29 | 1.509503 |
| C27 | C30 | 1.500726 |
| C27 | H47 | 1.090685 |
| C28 | H49 | 1.089963 |
| C28 | H48 | 1.089892 |
| C28 | H50 | 1.089715 |
| C29 | H52 | 1.098457 |
| C29 | H51 | 1.093047 |
| C30 | H54 | 1.090173 |
| C30 | H55 | 1.088949 |
| C30 | H53 | 1.089006 |
| C31 | H56 | 1.090801 |
| C31 | H57 | 1.095933 |
| C31 | H58 | 1.093771 |
| C33 | H59 | 1.089886 |
| C33 | H60 | 1.089642 |
| C33 | H61 | 1.086007 |
Solvation input
| CPCM Dielectric | -0.05319628Eh |
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 | -2001.98514948 | Eh |
| Nuclear Repulsion | 3869.91079461 | Eh |
| Electronic Energy | -5871.89594409 | Eh |
| One Electron Energy | -10441.21898627 | Eh |
| Two Electron Energy | 4569.32304218 | Eh |
| Potential Energy | -3996.42754518 | Eh |
| Kinetic Energy | 1994.44239570 | Eh |
| Virial Ratio | 2.00378189 | |
| Dispersion correction | -0.036833488 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.41094 | 5.63336 | -2.77757 |
| y | 2.01370 | -1.11451 | 0.89919 |
| z | -15.49817 | 14.03163 | -1.46655 |
| μ [Debye] | 8.30441 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98514948 | Eh |
| Final Single Point Energy | -2002.02198297 | |
| CPCM Dielectric | -0.05319628 | Eh |
| Nuclear Repulsion | 3869.91079461 | Eh |
| Dispersion correction | -0.036833488 | Eh |
Report data
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