GENERAL INFO
| Title: | flucetosulfuron_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425575 |
| 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 | 1.775468 |
| S1 | N12 | 1.659111 |
| S1 | O4 | 1.451813 |
| S1 | O5 | 1.444847 |
| F2 | C18 | 1.398754 |
| O3 | C16 | 1.417469 |
| O3 | C24 | 1.323607 |
| O6 | C28 | 1.411559 |
| O6 | C26 | 1.390345 |
| O7 | C24 | 1.204451 |
| O8 | C25 | 1.210362 |
| O9 | C32 | 1.423613 |
| O9 | C29 | 1.319845 |
| O10 | C33 | 1.424991 |
| O10 | C30 | 1.319936 |
| N11 | C23 | 1.325288 |
| N11 | C17 | 1.321928 |
| N12 | C25 | 1.373280 |
| N12 | H41 | 1.031121 |
| N13 | C27 | 1.378316 |
| N13 | C25 | 1.373884 |
| N13 | H55 | 1.011648 |
| N14 | C29 | 1.329683 |
| N14 | C27 | 1.324394 |
| N15 | C30 | 1.324840 |
| N15 | C27 | 1.319122 |
| C16 | C18 | 1.527025 |
| C16 | C17 | 1.515208 |
| C16 | H34 | 1.090169 |
| C17 | C19 | 1.399157 |
| C18 | C20 | 1.507573 |
| C18 | H35 | 1.091241 |
| C19 | C21 | 1.387394 |
| C20 | H36 | 1.090066 |
| C20 | H38 | 1.089338 |
| C20 | H37 | 1.088452 |
| C21 | C22 | 1.381576 |
| C21 | H39 | 1.080516 |
| C22 | C23 | 1.383117 |
| C22 | H40 | 1.080269 |
| C23 | H42 | 1.083267 |
| C24 | C26 | 1.513885 |
| C26 | H44 | 1.097508 |
| C26 | H43 | 1.095507 |
| C28 | H45 | 1.096052 |
| C28 | H47 | 1.095123 |
| C28 | H46 | 1.089384 |
| C29 | C31 | 1.384627 |
| C30 | C31 | 1.390126 |
| C31 | H48 | 1.080193 |
| C32 | H50 | 1.090774 |
| C32 | H49 | 1.090106 |
| C32 | H51 | 1.086808 |
| C33 | H53 | 1.090230 |
| C33 | H54 | 1.090056 |
| C33 | H52 | 1.086899 |
Solvation input
| CPCM Dielectric | -0.04338176Eh |
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 | -2072.98885240 | Eh |
| Nuclear Repulsion | 4158.63666737 | Eh |
| Electronic Energy | -6231.62551978 | Eh |
| One Electron Energy | -11120.30863280 | Eh |
| Two Electron Energy | 4888.68311302 | Eh |
| Potential Energy | -4138.44807315 | Eh |
| Kinetic Energy | 2065.45922075 | Eh |
| Virial Ratio | 2.00364550 | |
| Dispersion correction | -0.037900726 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.62047 | 3.05588 | -0.56460 |
| y | 15.45462 | -14.46232 | 0.99230 |
| z | -13.88434 | 11.65716 | -2.22719 |
| μ [Debye] | 6.36151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.9888524 | Eh |
| Final Single Point Energy | -2073.02675313 | |
| CPCM Dielectric | -0.04338176 | Eh |
| Nuclear Repulsion | 4158.63666737 | Eh |
| Dispersion correction | -0.037900726 | Eh |
Report data
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