GENERAL INFO
| Title: | tolpyralate_CONF969_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376079 |
| 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 | 1.460415 |
| S1 | C15 | 1.780526 |
| S1 | O5 | 1.462629 |
| S1 | C25 | 1.775578 |
| O2 | C16 | 1.351902 |
| O2 | C26 | 1.432444 |
| O3 | C21 | 1.332820 |
| O3 | C27 | 1.419885 |
| O6 | C18 | 1.218778 |
| O7 | C32 | 1.332530 |
| O7 | C27 | 1.417958 |
| O8 | C31 | 1.404874 |
| O8 | C29 | 1.404453 |
| O9 | C32 | 1.312279 |
| O9 | C33 | 1.430528 |
| O10 | C32 | 1.201812 |
| N11 | C23 | 1.452503 |
| N11 | N12 | 1.344097 |
| N11 | C21 | 1.334104 |
| N12 | C24 | 1.308498 |
| C13 | C14 | 1.396426 |
| C13 | C22 | 1.500910 |
| C13 | C16 | 1.398469 |
| C14 | C19 | 1.388317 |
| C14 | C18 | 1.499488 |
| C15 | C20 | 1.385740 |
| C15 | C16 | 1.395430 |
| C17 | C18 | 1.443051 |
| C17 | C21 | 1.394405 |
| C17 | C24 | 1.412838 |
| C19 | H34 | 1.082400 |
| C19 | C20 | 1.381959 |
| C20 | H35 | 1.080753 |
| C22 | H36 | 1.089503 |
| C22 | H38 | 1.087248 |
| C22 | H37 | 1.090716 |
| C23 | C28 | 1.516247 |
| C23 | H40 | 1.088539 |
| C23 | H39 | 1.088049 |
| C24 | H41 | 1.079701 |
| C25 | H43 | 1.086562 |
| C25 | H44 | 1.090818 |
| C25 | H42 | 1.088025 |
| C26 | H45 | 1.093778 |
| C26 | H46 | 1.092334 |
| C26 | C29 | 1.502957 |
| C27 | H47 | 1.089805 |
| C27 | C30 | 1.500588 |
| C28 | H48 | 1.090218 |
| C28 | H50 | 1.089863 |
| C28 | H49 | 1.090039 |
| C29 | H52 | 1.099193 |
| C29 | H51 | 1.099562 |
| C30 | H55 | 1.090250 |
| C30 | H54 | 1.088963 |
| C30 | H53 | 1.089088 |
| C31 | H56 | 1.096774 |
| C31 | H57 | 1.090062 |
| C31 | H58 | 1.096749 |
| C33 | H60 | 1.089576 |
| C33 | H59 | 1.089774 |
| C33 | H61 | 1.086082 |
Solvation input
| CPCM Dielectric | -0.05337717Eh |
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 | -2001.98910637 | Eh |
| Nuclear Repulsion | 3832.09509910 | Eh |
| Electronic Energy | -5834.08420547 | Eh |
| One Electron Energy | -10366.57493937 | Eh |
| Two Electron Energy | 4532.49073391 | Eh |
| Potential Energy | -3996.42825864 | Eh |
| Kinetic Energy | 1994.43915227 | Eh |
| Virial Ratio | 2.00378550 | |
| Dispersion correction | -0.034794346 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.28439 | 5.44131 | -2.84308 |
| y | 0.67230 | -1.52273 | -0.85044 |
| z | -19.05465 | 16.57154 | -2.48311 |
| μ [Debye] | 9.83520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98910637 | Eh |
| Final Single Point Energy | -2002.02390071 | |
| CPCM Dielectric | -0.05337717 | Eh |
| Nuclear Repulsion | 3832.0950991 | Eh |
| Dispersion correction | -0.034794346 | Eh |
Report data
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