GENERAL INFO
| Title: | flupyrsulfuron_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426359 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14F3N5O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.801358 |
| S1 | N13 | 1.652972 |
| S1 | O5 | 1.447290 |
| S1 | O6 | 1.444385 |
| F2 | C23 | 1.334521 |
| F3 | C23 | 1.333246 |
| F4 | C23 | 1.332197 |
| O7 | C29 | 1.432127 |
| O7 | C22 | 1.311758 |
| O8 | C22 | 1.202118 |
| O9 | C24 | 1.210031 |
| O10 | C30 | 1.425166 |
| O10 | C26 | 1.319542 |
| O11 | C31 | 1.425296 |
| O11 | C27 | 1.319098 |
| N12 | C19 | 1.321091 |
| N12 | C17 | 1.306889 |
| N13 | C24 | 1.376818 |
| N13 | H45 | 1.031257 |
| N14 | C25 | 1.378648 |
| N14 | C24 | 1.372084 |
| N14 | H34 | 1.011806 |
| N15 | C26 | 1.325456 |
| N15 | C25 | 1.318705 |
| N16 | C27 | 1.329661 |
| N16 | C25 | 1.321666 |
| C17 | C18 | 1.388339 |
| C18 | C22 | 1.491530 |
| C18 | C20 | 1.387008 |
| C19 | C23 | 1.505405 |
| C19 | C21 | 1.382299 |
| C20 | C21 | 1.386358 |
| C20 | H32 | 1.081386 |
| C21 | H33 | 1.079932 |
| C26 | C28 | 1.390399 |
| C27 | C28 | 1.384661 |
| C28 | H35 | 1.080196 |
| C29 | H37 | 1.089530 |
| C29 | H36 | 1.089527 |
| C29 | H38 | 1.085743 |
| C30 | H41 | 1.090215 |
| C30 | H39 | 1.090078 |
| C30 | H40 | 1.086832 |
| C31 | H42 | 1.090890 |
| C31 | H43 | 1.090683 |
| C31 | H44 | 1.086838 |
Solvation input
| CPCM Dielectric | -0.04617965Eh |
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 | -2078.34794962 | Eh |
| Nuclear Repulsion | 3602.92473000 | Eh |
| Electronic Energy | -5681.27267961 | Eh |
| One Electron Energy | -10025.83709631 | Eh |
| Two Electron Energy | 4344.56441669 | Eh |
| Potential Energy | -4149.59305812 | Eh |
| Kinetic Energy | 2071.24510850 | Eh |
| Virial Ratio | 2.00342926 | |
| Dispersion correction | -0.024569793 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.21115 | -0.45761 | 0.75353 |
| y | 15.33286 | -17.57669 | -2.24384 |
| z | 5.94706 | -5.03484 | 0.91222 |
| μ [Debye] | 6.44774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34794962 | Eh |
| Final Single Point Energy | -2078.37251941 | |
| CPCM Dielectric | -0.04617965 | Eh |
| Nuclear Repulsion | 3602.92473 | Eh |
| Dispersion correction | -0.024569793 | Eh |
Report data
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