GENERAL INFO
| Title: | tolpyralate_CONF796_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376097 |
| 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 | 1.462952 |
| S1 | O5 | 1.461137 |
| S1 | C15 | 1.781432 |
| S1 | C25 | 1.774374 |
| O2 | C16 | 1.353497 |
| O2 | C26 | 1.434528 |
| O3 | C21 | 1.332703 |
| O3 | C27 | 1.418361 |
| O6 | C18 | 1.218182 |
| O7 | C32 | 1.332795 |
| O7 | C27 | 1.418090 |
| O8 | C29 | 1.405257 |
| O8 | C31 | 1.408253 |
| O9 | C32 | 1.312513 |
| O9 | C33 | 1.429670 |
| O10 | C32 | 1.201503 |
| N11 | N12 | 1.343530 |
| N11 | C23 | 1.453617 |
| N11 | C21 | 1.334603 |
| N12 | C24 | 1.308390 |
| C13 | C16 | 1.398900 |
| C13 | C14 | 1.396919 |
| C13 | C22 | 1.501095 |
| C14 | C19 | 1.387919 |
| C14 | C18 | 1.502169 |
| C15 | C16 | 1.396038 |
| C15 | C20 | 1.385361 |
| C17 | C18 | 1.442336 |
| C17 | C21 | 1.394741 |
| C17 | C24 | 1.412076 |
| C19 | H34 | 1.082385 |
| C19 | C20 | 1.381872 |
| C20 | H35 | 1.080794 |
| C22 | H38 | 1.088342 |
| C22 | H36 | 1.088685 |
| C22 | H37 | 1.091705 |
| C23 | H40 | 1.087306 |
| C23 | H39 | 1.090430 |
| C23 | C28 | 1.514848 |
| C24 | H41 | 1.079960 |
| C25 | H42 | 1.088284 |
| C25 | H43 | 1.090876 |
| C25 | H44 | 1.086238 |
| C26 | H45 | 1.093027 |
| C26 | H46 | 1.093452 |
| C26 | C29 | 1.509403 |
| C27 | H47 | 1.090241 |
| C27 | C30 | 1.501616 |
| C28 | H50 | 1.089864 |
| C28 | H48 | 1.089183 |
| C28 | H49 | 1.089377 |
| C29 | H52 | 1.098658 |
| C29 | H51 | 1.093178 |
| C30 | H55 | 1.090436 |
| C30 | H54 | 1.088950 |
| C30 | H53 | 1.089116 |
| C31 | H58 | 1.091046 |
| C31 | H56 | 1.096281 |
| C31 | H57 | 1.094089 |
| C33 | H59 | 1.089810 |
| C33 | H61 | 1.089736 |
| C33 | H60 | 1.086051 |
Solvation input
| CPCM Dielectric | -0.05270337Eh |
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 | -2001.98502346 | Eh |
| Nuclear Repulsion | 3876.27012087 | Eh |
| Electronic Energy | -5878.25514432 | Eh |
| One Electron Energy | -10454.05039073 | Eh |
| Two Electron Energy | 4575.79524640 | Eh |
| Potential Energy | -3996.40904890 | Eh |
| Kinetic Energy | 1994.42402545 | Eh |
| Virial Ratio | 2.00379107 | |
| Dispersion correction | -0.037140978 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.32088 | 5.59507 | -2.72581 |
| y | 0.85494 | -0.00293 | 0.85201 |
| z | -20.19928 | 18.71588 | -1.48340 |
| μ [Debye] | 8.17987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98502346 | Eh |
| Final Single Point Energy | -2002.02216444 | |
| CPCM Dielectric | -0.05270337 | Eh |
| Nuclear Repulsion | 3876.27012087 | Eh |
| Dispersion correction | -0.037140978 | Eh |
Report data
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