GENERAL INFO
| Title: | flucetosulfuron_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425573 |
| 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 | 1.774362 |
| S1 | N12 | 1.656904 |
| S1 | O4 | 1.451726 |
| S1 | O5 | 1.445194 |
| F2 | C18 | 1.399000 |
| O3 | C16 | 1.417045 |
| O3 | C24 | 1.323954 |
| O6 | C28 | 1.411611 |
| O6 | C26 | 1.390603 |
| O7 | C24 | 1.204955 |
| O8 | C25 | 1.210424 |
| O9 | C32 | 1.423848 |
| O9 | C29 | 1.319779 |
| O10 | C33 | 1.425487 |
| O10 | C30 | 1.320028 |
| N11 | C23 | 1.324729 |
| N11 | C17 | 1.322207 |
| N12 | C25 | 1.372813 |
| N12 | H41 | 1.032307 |
| N13 | C27 | 1.377577 |
| N13 | C25 | 1.373376 |
| N13 | H55 | 1.011456 |
| N14 | C29 | 1.329744 |
| N14 | C27 | 1.324346 |
| N15 | C30 | 1.324914 |
| N15 | C27 | 1.319072 |
| C16 | C18 | 1.526824 |
| C16 | C17 | 1.516013 |
| C16 | H34 | 1.090307 |
| C17 | C19 | 1.398309 |
| C18 | C20 | 1.507636 |
| C18 | H35 | 1.091152 |
| C19 | C21 | 1.387070 |
| C20 | H36 | 1.090015 |
| C20 | H38 | 1.089435 |
| C20 | H37 | 1.088434 |
| C21 | C22 | 1.381580 |
| C21 | H39 | 1.080494 |
| C22 | C23 | 1.383389 |
| C22 | H40 | 1.080281 |
| C23 | H42 | 1.083268 |
| C24 | C26 | 1.514402 |
| C26 | H44 | 1.098022 |
| C26 | H43 | 1.095433 |
| C28 | H46 | 1.096142 |
| C28 | H45 | 1.094970 |
| C28 | H47 | 1.089312 |
| C29 | C31 | 1.384931 |
| C30 | C31 | 1.390189 |
| C31 | H48 | 1.080372 |
| C32 | H49 | 1.091091 |
| C32 | H51 | 1.090395 |
| C32 | H50 | 1.086885 |
| C33 | H52 | 1.090507 |
| C33 | H53 | 1.090457 |
| C33 | H54 | 1.087059 |
Solvation input
| CPCM Dielectric | -0.04326309Eh |
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 | -2072.98960501 | Eh |
| Nuclear Repulsion | 4142.99206746 | Eh |
| Electronic Energy | -6215.98167247 | Eh |
| One Electron Energy | -11089.02436271 | Eh |
| Two Electron Energy | 4873.04269024 | Eh |
| Potential Energy | -4138.44643589 | Eh |
| Kinetic Energy | 2065.45683088 | Eh |
| Virial Ratio | 2.00364703 | |
| Dispersion correction | -0.037445194 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.14436 | 2.58915 | -0.55522 |
| y | 15.17503 | -14.26555 | 0.90947 |
| z | -13.68990 | 11.51549 | -2.17441 |
| μ [Debye] | 6.15487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.98960501 | Eh |
| Final Single Point Energy | -2073.02705021 | |
| CPCM Dielectric | -0.04326309 | Eh |
| Nuclear Repulsion | 4142.99206746 | Eh |
| Dispersion correction | -0.037445194 | Eh |
Report data
This HTML file
