GENERAL INFO
| Title: | flucetosulfuron_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425571 |
| 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 | 1.774922 |
| S1 | N12 | 1.658779 |
| S1 | O4 | 1.452021 |
| S1 | O5 | 1.445326 |
| F2 | C18 | 1.399377 |
| O3 | C16 | 1.417231 |
| O3 | C24 | 1.324031 |
| O6 | C28 | 1.411911 |
| O6 | C26 | 1.390545 |
| O7 | C24 | 1.204316 |
| O8 | C25 | 1.210673 |
| O9 | C32 | 1.423865 |
| O9 | C29 | 1.319928 |
| O10 | C33 | 1.425312 |
| O10 | C30 | 1.320039 |
| N11 | C23 | 1.324660 |
| N11 | C17 | 1.321825 |
| N12 | C25 | 1.374226 |
| N12 | H41 | 1.030636 |
| N13 | C27 | 1.379016 |
| N13 | C25 | 1.373229 |
| N13 | H55 | 1.012158 |
| N14 | C29 | 1.329795 |
| N14 | C27 | 1.324323 |
| N15 | C30 | 1.324725 |
| N15 | C27 | 1.318687 |
| C16 | C18 | 1.527120 |
| C16 | C17 | 1.516342 |
| C16 | H34 | 1.090511 |
| C17 | C19 | 1.399069 |
| C18 | C20 | 1.507547 |
| C18 | H35 | 1.091009 |
| C19 | C21 | 1.387519 |
| C20 | H36 | 1.090151 |
| C20 | H38 | 1.088989 |
| C20 | H37 | 1.088592 |
| C21 | C22 | 1.381631 |
| C21 | H39 | 1.080370 |
| C22 | C23 | 1.383159 |
| C22 | H40 | 1.080258 |
| C23 | H42 | 1.083178 |
| C24 | C26 | 1.514341 |
| C26 | H44 | 1.097511 |
| C26 | H43 | 1.095422 |
| C28 | H46 | 1.096279 |
| C28 | H45 | 1.095132 |
| C28 | H47 | 1.089467 |
| C29 | C31 | 1.384756 |
| C30 | C31 | 1.390272 |
| C31 | H48 | 1.080181 |
| C32 | H49 | 1.090976 |
| C32 | H51 | 1.090062 |
| C32 | H50 | 1.086853 |
| C33 | H54 | 1.090219 |
| C33 | H52 | 1.090028 |
| C33 | H53 | 1.086880 |
Solvation input
| CPCM Dielectric | -0.04304344Eh |
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 | -2072.98806527 | Eh |
| Nuclear Repulsion | 4166.80659246 | Eh |
| Electronic Energy | -6239.79465772 | Eh |
| One Electron Energy | -11136.61038614 | Eh |
| Two Electron Energy | 4896.81572842 | Eh |
| Potential Energy | -4138.44346863 | Eh |
| Kinetic Energy | 2065.45540336 | Eh |
| Virial Ratio | 2.00364697 | |
| Dispersion correction | -0.038159208 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.62862 | 3.03095 | -0.59767 |
| y | 15.27287 | -14.29981 | 0.97306 |
| z | -14.13126 | 11.89532 | -2.23594 |
| μ [Debye] | 6.38162 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.98806527 | Eh |
| Final Single Point Energy | -2073.02622447 | |
| CPCM Dielectric | -0.04304344 | Eh |
| Nuclear Repulsion | 4166.80659246 | Eh |
| Dispersion correction | -0.038159208 | Eh |
Report data
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