GENERAL INFO
| Title: | flupyrsulfuron_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426354 |
| 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 | 1.797948 |
| S1 | N13 | 1.651688 |
| S1 | O5 | 1.447843 |
| S1 | O6 | 1.446107 |
| F2 | C23 | 1.335177 |
| F3 | C23 | 1.332513 |
| F4 | C23 | 1.332364 |
| O7 | C29 | 1.432524 |
| O7 | C22 | 1.311427 |
| O8 | C22 | 1.201385 |
| O9 | C24 | 1.210529 |
| O10 | C30 | 1.425293 |
| O10 | C26 | 1.319370 |
| O11 | C31 | 1.425459 |
| O11 | C27 | 1.319015 |
| N12 | C19 | 1.320392 |
| N12 | C17 | 1.307861 |
| N13 | C24 | 1.375507 |
| N13 | H45 | 1.031026 |
| N14 | C25 | 1.379161 |
| N14 | C24 | 1.371425 |
| N14 | H34 | 1.011889 |
| N15 | C26 | 1.325676 |
| N15 | C25 | 1.318456 |
| N16 | C27 | 1.329774 |
| N16 | C25 | 1.321548 |
| C17 | C18 | 1.386786 |
| C18 | C22 | 1.494054 |
| C18 | C20 | 1.387242 |
| C19 | C23 | 1.505634 |
| C19 | C21 | 1.383391 |
| C20 | C21 | 1.385531 |
| C20 | H32 | 1.081467 |
| C21 | H33 | 1.080034 |
| C26 | C28 | 1.390416 |
| C27 | C28 | 1.384534 |
| C28 | H35 | 1.080183 |
| C29 | H36 | 1.089786 |
| C29 | H37 | 1.089658 |
| C29 | H38 | 1.085989 |
| C30 | H40 | 1.090351 |
| C30 | H41 | 1.089981 |
| C30 | H39 | 1.086841 |
| C31 | H42 | 1.090936 |
| C31 | H43 | 1.090556 |
| C31 | H44 | 1.086763 |
Solvation input
| CPCM Dielectric | -0.04563914Eh |
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 | -2078.34778912 | Eh |
| Nuclear Repulsion | 3592.07380520 | Eh |
| Electronic Energy | -5670.42159432 | Eh |
| One Electron Energy | -10004.08876071 | Eh |
| Two Electron Energy | 4333.66716639 | Eh |
| Potential Energy | -4149.58875244 | Eh |
| Kinetic Energy | 2071.24096332 | Eh |
| Virial Ratio | 2.00343119 | |
| Dispersion correction | -0.024445318 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.59547 | -0.65218 | 0.94330 |
| y | 17.92781 | -19.64771 | -1.71990 |
| z | 6.53046 | -4.96061 | 1.56984 |
| μ [Debye] | 6.38607 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34778912 | Eh |
| Final Single Point Energy | -2078.37223444 | |
| CPCM Dielectric | -0.04563914 | Eh |
| Nuclear Repulsion | 3592.0738052 | Eh |
| Dispersion correction | -0.024445318 | Eh |
Report data
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