GENERAL INFO
| Title: | flupyrsulfuron_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426342 |
| 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 | 1.807420 |
| S1 | N13 | 1.651903 |
| S1 | O6 | 1.447746 |
| S1 | O5 | 1.445799 |
| F2 | C23 | 1.331744 |
| F3 | C23 | 1.335465 |
| F4 | C23 | 1.332372 |
| O7 | C29 | 1.430518 |
| O7 | C22 | 1.314268 |
| O8 | C22 | 1.201592 |
| O9 | C24 | 1.209950 |
| O10 | C30 | 1.425068 |
| O10 | C26 | 1.319446 |
| O11 | C31 | 1.425568 |
| O11 | C27 | 1.319258 |
| N12 | C19 | 1.321561 |
| N12 | C17 | 1.306642 |
| N13 | C24 | 1.375872 |
| N13 | H45 | 1.032142 |
| N14 | C25 | 1.378981 |
| N14 | C24 | 1.373563 |
| N14 | H34 | 1.011979 |
| N15 | C26 | 1.325549 |
| N15 | C25 | 1.318758 |
| N16 | C27 | 1.329624 |
| N16 | C25 | 1.321985 |
| C17 | C18 | 1.390691 |
| C18 | C22 | 1.489607 |
| C18 | C20 | 1.385963 |
| C19 | C23 | 1.505803 |
| C19 | C21 | 1.382100 |
| C20 | C21 | 1.385764 |
| C20 | H32 | 1.081543 |
| C21 | H33 | 1.079923 |
| C26 | C28 | 1.390601 |
| C27 | C28 | 1.384322 |
| C28 | H35 | 1.080184 |
| C29 | H38 | 1.089709 |
| C29 | H36 | 1.089493 |
| C29 | H37 | 1.085801 |
| C30 | H41 | 1.090168 |
| C30 | H40 | 1.090136 |
| C30 | H39 | 1.086904 |
| C31 | H42 | 1.090899 |
| C31 | H44 | 1.090590 |
| C31 | H43 | 1.086759 |
Solvation input
| CPCM Dielectric | -0.04274101Eh |
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 | -2078.34844318 | Eh |
| Nuclear Repulsion | 3614.08190782 | Eh |
| Electronic Energy | -5692.43035100 | Eh |
| One Electron Energy | -10047.66769048 | Eh |
| Two Electron Energy | 4355.23733948 | Eh |
| Potential Energy | -4149.58289617 | Eh |
| Kinetic Energy | 2071.23445299 | Eh |
| Virial Ratio | 2.00343466 | |
| Dispersion correction | -0.025082949 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.24796 | -2.64537 | 1.60259 |
| y | 15.43161 | -16.78940 | -1.35779 |
| z | 12.06274 | -12.10059 | -0.03785 |
| μ [Debye] | 5.33979 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34844318 | Eh |
| Final Single Point Energy | -2078.37352613 | |
| CPCM Dielectric | -0.04274101 | Eh |
| Nuclear Repulsion | 3614.08190782 | Eh |
| Dispersion correction | -0.025082949 | Eh |
Report data
This HTML file
