GENERAL INFO
| Title: | flucetosulfuron_CONF193_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425579 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H22FN5O8S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C19 | 1.776208 |
| S1 | N12 | 1.661593 |
| S1 | O4 | 1.450008 |
| S1 | O5 | 1.445428 |
| F2 | C18 | 1.391760 |
| O3 | C16 | 1.419430 |
| O3 | C24 | 1.326677 |
| O6 | C28 | 1.411661 |
| O6 | C26 | 1.390809 |
| O7 | C24 | 1.203735 |
| O8 | C25 | 1.211355 |
| O9 | C32 | 1.423705 |
| O9 | C29 | 1.320880 |
| O10 | C33 | 1.425074 |
| O10 | C30 | 1.320187 |
| N11 | C23 | 1.324519 |
| N11 | C17 | 1.323509 |
| N12 | C25 | 1.369269 |
| N12 | H41 | 1.029074 |
| N13 | C27 | 1.377147 |
| N13 | C25 | 1.374821 |
| N13 | H55 | 1.011581 |
| N14 | C29 | 1.328625 |
| N14 | C27 | 1.321921 |
| N15 | C30 | 1.324767 |
| N15 | C27 | 1.319846 |
| C16 | C18 | 1.532058 |
| C16 | C17 | 1.514856 |
| C16 | H34 | 1.089257 |
| C17 | C19 | 1.397007 |
| C18 | C20 | 1.506134 |
| C18 | H35 | 1.093171 |
| C19 | C21 | 1.388899 |
| C20 | H38 | 1.091038 |
| C20 | H36 | 1.089929 |
| C20 | H37 | 1.089324 |
| C21 | C22 | 1.381328 |
| C21 | H39 | 1.079982 |
| C22 | C23 | 1.383232 |
| C22 | H40 | 1.080349 |
| C23 | H42 | 1.083443 |
| C24 | C26 | 1.514434 |
| C26 | H44 | 1.097680 |
| C26 | H43 | 1.095080 |
| C28 | H45 | 1.095968 |
| C28 | H47 | 1.094872 |
| C28 | H46 | 1.089506 |
| C29 | C31 | 1.384675 |
| C30 | C31 | 1.390688 |
| C31 | H48 | 1.080199 |
| C32 | H51 | 1.091279 |
| C32 | H50 | 1.090933 |
| C32 | H49 | 1.086680 |
| C33 | H53 | 1.090113 |
| C33 | H52 | 1.090003 |
| C33 | H54 | 1.086917 |
Solvation input
| CPCM Dielectric | -0.04525701Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2072.98939948 | Eh |
| Nuclear Repulsion | 4037.58408379 | Eh |
| Electronic Energy | -6110.57348327 | Eh |
| One Electron Energy | -10878.57368212 | Eh |
| Two Electron Energy | 4768.00019885 | Eh |
| Potential Energy | -4138.44385381 | Eh |
| Kinetic Energy | 2065.45445433 | Eh |
| Virial Ratio | 2.00364808 | |
| Dispersion correction | -0.034562794 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.04116 | 6.37303 | -1.66813 |
| y | 17.72829 | -16.26808 | 1.46021 |
| z | -9.11778 | 7.17670 | -1.94108 |
| μ [Debye] | 7.48974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.98939948 | Eh |
| Final Single Point Energy | -2073.02396227 | |
| CPCM Dielectric | -0.04525701 | Eh |
| Nuclear Repulsion | 4037.58408379 | Eh |
| Dispersion correction | -0.034562794 | Eh |
Report data
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