GENERAL INFO
| Title: | flucetosulfuron_CONF159_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425580 |
| 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 | 1.776839 |
| S1 | N12 | 1.662027 |
| S1 | O4 | 1.451666 |
| S1 | O5 | 1.444218 |
| F2 | C18 | 1.398133 |
| O3 | C16 | 1.419748 |
| O3 | C24 | 1.331427 |
| O6 | C28 | 1.406813 |
| O6 | C26 | 1.390411 |
| O7 | C24 | 1.199699 |
| O8 | C25 | 1.210238 |
| O9 | C32 | 1.423016 |
| O9 | C29 | 1.321306 |
| O10 | C33 | 1.424167 |
| O10 | C30 | 1.319266 |
| N11 | C23 | 1.325168 |
| N11 | C17 | 1.321505 |
| N12 | C25 | 1.374733 |
| N12 | H41 | 1.029727 |
| N13 | C27 | 1.380829 |
| N13 | C25 | 1.373625 |
| N13 | H55 | 1.011848 |
| N14 | C29 | 1.330403 |
| N14 | C27 | 1.324655 |
| N15 | C30 | 1.323246 |
| N15 | C27 | 1.317617 |
| C16 | C18 | 1.526625 |
| C16 | C17 | 1.513762 |
| C16 | H34 | 1.089925 |
| C17 | C19 | 1.399644 |
| C18 | C20 | 1.507533 |
| C18 | H35 | 1.091280 |
| C19 | C21 | 1.387337 |
| C20 | H36 | 1.090039 |
| C20 | H38 | 1.089127 |
| C20 | H37 | 1.088256 |
| C21 | C22 | 1.381819 |
| C21 | H39 | 1.080558 |
| C22 | C23 | 1.383310 |
| C22 | H40 | 1.080267 |
| C23 | H42 | 1.083340 |
| C24 | C26 | 1.504247 |
| C26 | H43 | 1.100434 |
| C26 | H44 | 1.100317 |
| C28 | H46 | 1.096471 |
| C28 | H45 | 1.095835 |
| C28 | H47 | 1.089010 |
| C29 | C31 | 1.384155 |
| C30 | C31 | 1.390762 |
| C31 | H48 | 1.080228 |
| C32 | H50 | 1.090837 |
| C32 | H49 | 1.089891 |
| C32 | H51 | 1.086818 |
| C33 | H52 | 1.090675 |
| C33 | H54 | 1.089657 |
| C33 | H53 | 1.086988 |
Solvation input
| CPCM Dielectric | -0.04469836Eh |
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 | -2072.98796820 | Eh |
| Nuclear Repulsion | 4218.81832395 | Eh |
| Electronic Energy | -6291.80629215 | Eh |
| One Electron Energy | -11241.31206976 | Eh |
| Two Electron Energy | 4949.50577760 | Eh |
| Potential Energy | -4138.44856858 | Eh |
| Kinetic Energy | 2065.46060038 | Eh |
| Virial Ratio | 2.00364440 | |
| Dispersion correction | -0.040209763 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.34116 | 10.18395 | -1.15721 |
| y | 16.77263 | -14.53681 | 2.23582 |
| z | -12.23751 | 10.38991 | -1.84761 |
| μ [Debye] | 7.93744 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.9879682 | Eh |
| Final Single Point Energy | -2073.02817796 | |
| CPCM Dielectric | -0.04469836 | Eh |
| Nuclear Repulsion | 4218.81832395 | Eh |
| Dispersion correction | -0.040209763 | Eh |
Report data
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