GENERAL INFO
| Title: | flucetosulfuron_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425576 |
| 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 | 1.777194 |
| S1 | N12 | 1.662325 |
| S1 | O4 | 1.451504 |
| S1 | O5 | 1.443974 |
| F2 | C18 | 1.397986 |
| O3 | C16 | 1.419465 |
| O3 | C24 | 1.323264 |
| O6 | C28 | 1.410021 |
| O6 | C26 | 1.389656 |
| O7 | C24 | 1.204320 |
| O8 | C25 | 1.210056 |
| O9 | C32 | 1.424027 |
| O9 | C29 | 1.319906 |
| O10 | C33 | 1.424877 |
| O10 | C30 | 1.320194 |
| N11 | C23 | 1.325282 |
| N11 | C17 | 1.321565 |
| N12 | C25 | 1.374225 |
| N12 | H41 | 1.030260 |
| N13 | C27 | 1.379774 |
| N13 | C25 | 1.374479 |
| N13 | H55 | 1.011740 |
| N14 | C29 | 1.329974 |
| N14 | C27 | 1.324258 |
| N15 | C30 | 1.323855 |
| N15 | C27 | 1.318869 |
| C16 | C18 | 1.526688 |
| C16 | C17 | 1.514553 |
| C16 | H34 | 1.090124 |
| C17 | C19 | 1.399653 |
| C18 | C20 | 1.507423 |
| C18 | H35 | 1.090887 |
| C19 | C21 | 1.387370 |
| C20 | H38 | 1.089955 |
| C20 | H37 | 1.089252 |
| C20 | H36 | 1.088573 |
| C21 | C22 | 1.381726 |
| C21 | H39 | 1.080595 |
| C22 | C23 | 1.383110 |
| C22 | H40 | 1.080254 |
| C23 | H42 | 1.083325 |
| C24 | C26 | 1.514235 |
| C26 | H43 | 1.098393 |
| C26 | H44 | 1.094938 |
| C28 | H45 | 1.095770 |
| C28 | H46 | 1.095688 |
| C28 | H47 | 1.089501 |
| C29 | C31 | 1.384590 |
| C30 | C31 | 1.390439 |
| C31 | H48 | 1.080134 |
| C32 | H50 | 1.090596 |
| C32 | H49 | 1.089889 |
| C32 | H51 | 1.086766 |
| C33 | H53 | 1.090460 |
| C33 | H54 | 1.089982 |
| C33 | H52 | 1.086875 |
Solvation input
| CPCM Dielectric | -0.04286006Eh |
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 | -2072.98659770 | Eh |
| Nuclear Repulsion | 4224.04368299 | Eh |
| Electronic Energy | -6297.03028069 | Eh |
| One Electron Energy | -11250.96232136 | Eh |
| Two Electron Energy | 4953.93204066 | Eh |
| Potential Energy | -4138.44994184 | Eh |
| Kinetic Energy | 2065.46334414 | Eh |
| Virial Ratio | 2.00364240 | |
| Dispersion correction | -0.040460720 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.92060 | 8.61968 | -1.30092 |
| y | 15.72515 | -14.71022 | 1.01493 |
| z | -8.67491 | 7.04184 | -1.63307 |
| μ [Debye] | 5.90081 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.9865977 | Eh |
| Final Single Point Energy | -2073.02705842 | |
| CPCM Dielectric | -0.04286006 | Eh |
| Nuclear Repulsion | 4224.04368299 | Eh |
| Dispersion correction | -0.040460720 | Eh |
Report data
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