GENERAL INFO
| Title: | flupyrsulfuron_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426365 |
| 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 | 1.813086 |
| S1 | N13 | 1.657358 |
| S1 | O5 | 1.447151 |
| S1 | O6 | 1.443687 |
| F2 | C23 | 1.335820 |
| F3 | C23 | 1.332051 |
| F4 | C23 | 1.332044 |
| O7 | C29 | 1.430820 |
| O7 | C22 | 1.313315 |
| O8 | C22 | 1.201641 |
| O9 | C24 | 1.208565 |
| O10 | C30 | 1.425035 |
| O10 | C26 | 1.319454 |
| O11 | C31 | 1.424833 |
| O11 | C27 | 1.319944 |
| N12 | C19 | 1.320898 |
| N12 | C17 | 1.307263 |
| N13 | C24 | 1.385420 |
| N13 | H45 | 1.033727 |
| N14 | C25 | 1.380837 |
| N14 | C24 | 1.372923 |
| N14 | H34 | 1.011820 |
| N15 | C26 | 1.329330 |
| N15 | C25 | 1.321543 |
| N16 | C27 | 1.325088 |
| N16 | C25 | 1.318230 |
| C17 | C18 | 1.390783 |
| C18 | C22 | 1.489114 |
| C18 | C20 | 1.386697 |
| C19 | C23 | 1.506757 |
| C19 | C21 | 1.381854 |
| C20 | C21 | 1.386198 |
| C20 | H32 | 1.081517 |
| C21 | H33 | 1.080108 |
| C26 | C28 | 1.384485 |
| C27 | C28 | 1.390129 |
| C28 | H35 | 1.080234 |
| C29 | H36 | 1.089292 |
| C29 | H38 | 1.089006 |
| C29 | H37 | 1.085452 |
| C30 | H40 | 1.090766 |
| C30 | H39 | 1.090448 |
| C30 | H41 | 1.086824 |
| C31 | H42 | 1.090232 |
| C31 | H44 | 1.090057 |
| C31 | H43 | 1.086849 |
Solvation input
| CPCM Dielectric | -0.04291802Eh |
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 | -2078.34373380 | Eh |
| Nuclear Repulsion | 3727.76019752 | Eh |
| Electronic Energy | -5806.10393131 | Eh |
| One Electron Energy | -10274.67752697 | Eh |
| Two Electron Energy | 4468.57359565 | Eh |
| Potential Energy | -4149.58513690 | Eh |
| Kinetic Energy | 2071.24140311 | Eh |
| Virial Ratio | 2.00342902 | |
| Dispersion correction | -0.028067984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.47393 | 1.99626 | 1.52232 |
| y | 13.29283 | -14.45318 | -1.16035 |
| z | -0.87518 | -1.11527 | -1.99045 |
| μ [Debye] | 7.01912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.3437338 | Eh |
| Final Single Point Energy | -2078.37180178 | |
| CPCM Dielectric | -0.04291802 | Eh |
| Nuclear Repulsion | 3727.76019752 | Eh |
| Dispersion correction | -0.028067984 | Eh |
Report data
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