GENERAL INFO
| Title: | flupyrsulfuron_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426364 |
| 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 | 1.804433 |
| S1 | N13 | 1.653397 |
| S1 | O5 | 1.447259 |
| S1 | O6 | 1.444455 |
| F2 | C23 | 1.333693 |
| F3 | C23 | 1.333812 |
| F4 | C23 | 1.332296 |
| O7 | C29 | 1.432646 |
| O7 | C22 | 1.312570 |
| O8 | C22 | 1.202676 |
| O9 | C24 | 1.209857 |
| O10 | C30 | 1.425165 |
| O10 | C26 | 1.319622 |
| O11 | C31 | 1.425494 |
| O11 | C27 | 1.319150 |
| N12 | C19 | 1.321842 |
| N12 | C17 | 1.306167 |
| N13 | C24 | 1.376808 |
| N13 | H45 | 1.032083 |
| N14 | C25 | 1.378761 |
| N14 | C24 | 1.372930 |
| N14 | H34 | 1.011771 |
| N15 | C26 | 1.325501 |
| N15 | C25 | 1.318808 |
| N16 | C27 | 1.329663 |
| N16 | C25 | 1.321699 |
| C17 | C18 | 1.390042 |
| C18 | C22 | 1.490173 |
| C18 | C20 | 1.386656 |
| C19 | C23 | 1.505303 |
| C19 | C21 | 1.381506 |
| C20 | C21 | 1.386731 |
| C20 | H32 | 1.081353 |
| C21 | H33 | 1.079899 |
| C26 | C28 | 1.390486 |
| C27 | C28 | 1.384605 |
| C28 | H35 | 1.080207 |
| C29 | H36 | 1.089401 |
| C29 | H37 | 1.089399 |
| C29 | H38 | 1.085695 |
| C30 | H39 | 1.090131 |
| C30 | H41 | 1.090106 |
| C30 | H40 | 1.086871 |
| C31 | H42 | 1.090840 |
| C31 | H43 | 1.090524 |
| C31 | H44 | 1.086739 |
Solvation input
| CPCM Dielectric | -0.04723358Eh |
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 | -2078.34833972 | Eh |
| Nuclear Repulsion | 3606.75579296 | Eh |
| Electronic Energy | -5685.10413268 | Eh |
| One Electron Energy | -10033.55937233 | Eh |
| Two Electron Energy | 4348.45523965 | Eh |
| Potential Energy | -4149.58246004 | Eh |
| Kinetic Energy | 2071.23412032 | Eh |
| Virial Ratio | 2.00343477 | |
| Dispersion correction | -0.024589912 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.96049 | -0.36629 | 0.59420 |
| y | 14.13345 | -16.59406 | -2.46061 |
| z | 5.01548 | -4.73742 | 0.27806 |
| μ [Debye] | 6.47286 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34833972 | Eh |
| Final Single Point Energy | -2078.37292963 | |
| CPCM Dielectric | -0.04723358 | Eh |
| Nuclear Repulsion | 3606.75579296 | Eh |
| Dispersion correction | -0.024589912 | Eh |
Report data
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