GENERAL INFO
| Title: | flupyrsulfuron_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426350 |
| 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 | 1.795771 |
| S1 | N13 | 1.651691 |
| S1 | O5 | 1.447175 |
| S1 | O6 | 1.446320 |
| F2 | C23 | 1.335622 |
| F3 | C23 | 1.332058 |
| F4 | C23 | 1.332947 |
| O7 | C29 | 1.432693 |
| O7 | C22 | 1.311918 |
| O8 | C22 | 1.201256 |
| O9 | C24 | 1.211037 |
| O10 | C30 | 1.425750 |
| O10 | C26 | 1.318933 |
| O11 | C31 | 1.425391 |
| O11 | C27 | 1.319410 |
| N12 | C19 | 1.319989 |
| N12 | C17 | 1.308392 |
| N13 | C24 | 1.372905 |
| N13 | H45 | 1.032056 |
| N14 | C25 | 1.379345 |
| N14 | C24 | 1.372191 |
| N14 | H34 | 1.011770 |
| N15 | C26 | 1.329823 |
| N15 | C25 | 1.321975 |
| N16 | C27 | 1.325709 |
| N16 | C25 | 1.318212 |
| C17 | C18 | 1.386339 |
| C18 | C22 | 1.495298 |
| C18 | C20 | 1.387495 |
| C19 | C23 | 1.505671 |
| C19 | C21 | 1.383880 |
| C20 | C21 | 1.384979 |
| C20 | H32 | 1.081575 |
| C21 | H33 | 1.079988 |
| C26 | C28 | 1.384592 |
| C27 | C28 | 1.390440 |
| C28 | H35 | 1.080235 |
| C29 | H38 | 1.089532 |
| C29 | H36 | 1.089528 |
| C29 | H37 | 1.085832 |
| C30 | H39 | 1.090865 |
| C30 | H41 | 1.090724 |
| C30 | H40 | 1.086793 |
| C31 | H43 | 1.090154 |
| C31 | H42 | 1.090077 |
| C31 | H44 | 1.086826 |
Solvation input
| CPCM Dielectric | -0.04533906Eh |
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 | -2078.34789173 | Eh |
| Nuclear Repulsion | 3577.14312501 | Eh |
| Electronic Energy | -5655.49101674 | Eh |
| One Electron Energy | -9974.22431427 | Eh |
| Two Electron Energy | 4318.73329753 | Eh |
| Potential Energy | -4149.58575704 | Eh |
| Kinetic Energy | 2071.23786531 | Eh |
| Virial Ratio | 2.00343274 | |
| Dispersion correction | -0.024242733 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.12557 | -3.01243 | 1.11314 |
| y | 16.87395 | -18.75059 | -1.87664 |
| z | 12.95717 | -11.71492 | 1.24225 |
| μ [Debye] | 6.38192 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34789173 | Eh |
| Final Single Point Energy | -2078.37213446 | |
| CPCM Dielectric | -0.04533906 | Eh |
| Nuclear Repulsion | 3577.14312501 | Eh |
| Dispersion correction | -0.024242733 | Eh |
Report data
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