GENERAL INFO
| Title: | flupyrsulfuron_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426362 |
| 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 | 1.802675 |
| S1 | N13 | 1.653643 |
| S1 | O5 | 1.447381 |
| S1 | O6 | 1.444906 |
| F2 | C23 | 1.333665 |
| F3 | C23 | 1.333980 |
| F4 | C23 | 1.332194 |
| O7 | C29 | 1.432496 |
| O7 | C22 | 1.312225 |
| O8 | C22 | 1.201980 |
| O9 | C24 | 1.210335 |
| O10 | C30 | 1.425451 |
| O10 | C26 | 1.319474 |
| O11 | C31 | 1.425476 |
| O11 | C27 | 1.318975 |
| N12 | C19 | 1.321257 |
| N12 | C17 | 1.306541 |
| N13 | C24 | 1.376550 |
| N13 | H45 | 1.031979 |
| N14 | C25 | 1.379123 |
| N14 | C24 | 1.372065 |
| N14 | H34 | 1.011887 |
| N15 | C26 | 1.325538 |
| N15 | C25 | 1.318645 |
| N16 | C27 | 1.329817 |
| N16 | C25 | 1.321733 |
| C17 | C18 | 1.388287 |
| C18 | C22 | 1.491791 |
| C18 | C20 | 1.386920 |
| C19 | C23 | 1.505182 |
| C19 | C21 | 1.382202 |
| C20 | C21 | 1.386492 |
| C20 | H32 | 1.081427 |
| C21 | H33 | 1.079986 |
| C26 | C28 | 1.390400 |
| C27 | C28 | 1.384543 |
| C28 | H35 | 1.080193 |
| C29 | H38 | 1.089486 |
| C29 | H36 | 1.089471 |
| C29 | H37 | 1.085680 |
| C30 | H40 | 1.090197 |
| C30 | H41 | 1.090064 |
| C30 | H39 | 1.086806 |
| C31 | H42 | 1.090899 |
| C31 | H43 | 1.090572 |
| C31 | H44 | 1.086725 |
Solvation input
| CPCM Dielectric | -0.04646540Eh |
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 | -2078.34795448 | Eh |
| Nuclear Repulsion | 3608.23990687 | Eh |
| Electronic Energy | -5686.58786135 | Eh |
| One Electron Energy | -10036.48291134 | Eh |
| Two Electron Energy | 4349.89504999 | Eh |
| Potential Energy | -4149.58554807 | Eh |
| Kinetic Energy | 2071.23759359 | Eh |
| Virial Ratio | 2.00343290 | |
| Dispersion correction | -0.024680954 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.09490 | -0.31361 | 0.78129 |
| y | 14.88743 | -17.16013 | -2.27270 |
| z | 5.96821 | -5.17615 | 0.79205 |
| μ [Debye] | 6.43177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34795448 | Eh |
| Final Single Point Energy | -2078.37263544 | |
| CPCM Dielectric | -0.0464654 | Eh |
| Nuclear Repulsion | 3608.23990687 | Eh |
| Dispersion correction | -0.024680954 | Eh |
Report data
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