GENERAL INFO
| Title: | metazosulfuron_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429969 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18ClN7O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.701182 |
| S2 | O5 | 1.445922 |
| S2 | O6 | 1.442753 |
| S2 | N12 | 1.654167 |
| S2 | C17 | 1.764666 |
| O3 | C19 | 1.437828 |
| O3 | C20 | 1.330569 |
| O4 | C21 | 1.418955 |
| O4 | N13 | 1.370208 |
| O7 | C25 | 1.212829 |
| O8 | C27 | 1.319233 |
| O8 | C30 | 1.424789 |
| O9 | C31 | 1.423762 |
| O9 | C28 | 1.320253 |
| N10 | C24 | 1.452724 |
| N10 | N11 | 1.320921 |
| N10 | C17 | 1.347529 |
| N11 | C22 | 1.312355 |
| N12 | H41 | 1.031858 |
| N12 | C25 | 1.372569 |
| N13 | C20 | 1.273638 |
| N14 | H42 | 1.012646 |
| N14 | C26 | 1.381369 |
| N14 | C25 | 1.371643 |
| N15 | C27 | 1.328657 |
| N15 | C26 | 1.319923 |
| N16 | C26 | 1.319409 |
| N16 | C28 | 1.325831 |
| C17 | C18 | 1.384505 |
| C18 | C20 | 1.459083 |
| C18 | C22 | 1.398030 |
| C19 | C21 | 1.513112 |
| C19 | C23 | 1.513967 |
| C19 | H32 | 1.090460 |
| C21 | H33 | 1.089535 |
| C21 | H34 | 1.096026 |
| C23 | H37 | 1.090677 |
| C23 | H35 | 1.089736 |
| C23 | H36 | 1.090492 |
| C24 | H40 | 1.084475 |
| C24 | H39 | 1.086236 |
| C24 | H38 | 1.084789 |
| C27 | C29 | 1.385053 |
| C28 | C29 | 1.389639 |
| C29 | H43 | 1.080463 |
| C30 | H45 | 1.090724 |
| C30 | H44 | 1.089932 |
| C30 | H46 | 1.086933 |
| C31 | H47 | 1.087144 |
| C31 | H48 | 1.090361 |
| C31 | H49 | 1.090323 |
Solvation input
| CPCM Dielectric | -0.03894520Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2350.80479790 | Eh |
| Nuclear Repulsion | 3891.48934114 | Eh |
| Electronic Energy | -6242.29413903 | Eh |
| One Electron Energy | -10971.26373183 | Eh |
| Two Electron Energy | 4728.96959280 | Eh |
| Potential Energy | -4694.20724237 | Eh |
| Kinetic Energy | 2343.40244447 | Eh |
| Virial Ratio | 2.00315881 | |
| Dispersion correction | -0.031862825 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.39049 | -18.23577 | 2.15472 |
| y | 8.28454 | -6.48169 | 1.80285 |
| z | -1.01402 | 1.79642 | 0.78241 |
| μ [Debye] | 7.41283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.8047979 | Eh |
| Final Single Point Energy | -2350.83666072 | |
| CPCM Dielectric | -0.0389452 | Eh |
| Nuclear Repulsion | 3891.48934114 | Eh |
| Dispersion correction | -0.031862825 | Eh |
Report data
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