GENERAL INFO
| Title: | flupyrsulfuron_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426355 |
| 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 | 1.797494 |
| S1 | N13 | 1.652555 |
| S1 | O5 | 1.447748 |
| S1 | O6 | 1.445798 |
| F2 | C23 | 1.335091 |
| F3 | C23 | 1.332613 |
| F4 | C23 | 1.332451 |
| O7 | C29 | 1.432621 |
| O7 | C22 | 1.311355 |
| O8 | C22 | 1.201422 |
| O9 | C24 | 1.210533 |
| O10 | C30 | 1.425116 |
| O10 | C26 | 1.319377 |
| O11 | C31 | 1.425381 |
| O11 | C27 | 1.319077 |
| N12 | C19 | 1.320451 |
| N12 | C17 | 1.307915 |
| N13 | C24 | 1.374718 |
| N13 | H45 | 1.031517 |
| N14 | C25 | 1.379130 |
| N14 | C24 | 1.371637 |
| N14 | H34 | 1.011799 |
| N15 | C26 | 1.325848 |
| N15 | C25 | 1.318471 |
| N16 | C27 | 1.329823 |
| N16 | C25 | 1.321776 |
| C17 | C18 | 1.386564 |
| C18 | C22 | 1.494110 |
| C18 | C20 | 1.387479 |
| C19 | C23 | 1.505723 |
| C19 | C21 | 1.383475 |
| C20 | C21 | 1.385483 |
| C20 | H32 | 1.081497 |
| C21 | H33 | 1.080039 |
| C26 | C28 | 1.390431 |
| C27 | C28 | 1.384539 |
| C28 | H35 | 1.080080 |
| C29 | H36 | 1.089453 |
| C29 | H37 | 1.089385 |
| C29 | H38 | 1.085655 |
| C30 | H40 | 1.090249 |
| C30 | H41 | 1.089949 |
| C30 | H39 | 1.086819 |
| C31 | H44 | 1.090838 |
| C31 | H42 | 1.090713 |
| C31 | H43 | 1.086673 |
Solvation input
| CPCM Dielectric | -0.04572241Eh |
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 | -2078.34774983 | Eh |
| Nuclear Repulsion | 3594.65222146 | Eh |
| Electronic Energy | -5672.99997129 | Eh |
| One Electron Energy | -10009.24680597 | Eh |
| Two Electron Energy | 4336.24683467 | Eh |
| Potential Energy | -4149.59124664 | Eh |
| Kinetic Energy | 2071.24349680 | Eh |
| Virial Ratio | 2.00342995 | |
| Dispersion correction | -0.024491199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.53070 | -0.58533 | 0.94537 |
| y | 17.55404 | -19.33961 | -1.78557 |
| z | 6.56258 | -5.05332 | 1.50926 |
| μ [Debye] | 6.41010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34774983 | Eh |
| Final Single Point Energy | -2078.37224103 | |
| CPCM Dielectric | -0.04572241 | Eh |
| Nuclear Repulsion | 3594.65222146 | Eh |
| Dispersion correction | -0.024491199 | Eh |
Report data
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