GENERAL INFO
| Title: | metazosulfuron_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429968 |
| 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 | 1.701382 |
| S2 | O5 | 1.443714 |
| S2 | O6 | 1.446129 |
| S2 | C17 | 1.764360 |
| S2 | N12 | 1.651216 |
| O3 | C19 | 1.437195 |
| O3 | C20 | 1.330752 |
| O4 | C21 | 1.418786 |
| O4 | N13 | 1.370897 |
| O7 | C25 | 1.213046 |
| O8 | C27 | 1.319993 |
| O8 | C30 | 1.424599 |
| O9 | C28 | 1.318920 |
| O9 | C31 | 1.425655 |
| N10 | C24 | 1.453233 |
| N10 | N11 | 1.320944 |
| N10 | C17 | 1.347819 |
| N11 | C22 | 1.312449 |
| N12 | H41 | 1.031579 |
| N12 | C25 | 1.370049 |
| N13 | C20 | 1.273441 |
| N14 | C26 | 1.379962 |
| N14 | C25 | 1.371562 |
| N14 | H42 | 1.012544 |
| N15 | C27 | 1.325828 |
| N15 | C26 | 1.318937 |
| N16 | C28 | 1.329295 |
| N16 | C26 | 1.321181 |
| C17 | C18 | 1.385228 |
| C18 | C20 | 1.458816 |
| C18 | C22 | 1.398007 |
| C19 | C21 | 1.510417 |
| C19 | C23 | 1.506807 |
| C19 | H32 | 1.094736 |
| C21 | H34 | 1.089700 |
| C21 | H33 | 1.097001 |
| C23 | H37 | 1.089871 |
| C23 | H35 | 1.090650 |
| C23 | H36 | 1.089944 |
| C24 | H40 | 1.085753 |
| C24 | H39 | 1.084246 |
| C24 | H38 | 1.084487 |
| C27 | C29 | 1.389972 |
| C28 | C29 | 1.385129 |
| C29 | H43 | 1.080395 |
| C30 | H46 | 1.087027 |
| C30 | H45 | 1.090225 |
| C30 | H44 | 1.090248 |
| C31 | H48 | 1.087007 |
| C31 | H47 | 1.089833 |
| C31 | H49 | 1.090539 |
Solvation input
| CPCM Dielectric | -0.03963554Eh |
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 | -2350.80757717 | Eh |
| Nuclear Repulsion | 3827.58302263 | Eh |
| Electronic Energy | -6178.39059980 | Eh |
| One Electron Energy | -10843.49001752 | Eh |
| Two Electron Energy | 4665.09941772 | Eh |
| Potential Energy | -4694.20319900 | Eh |
| Kinetic Energy | 2343.39562183 | Eh |
| Virial Ratio | 2.00316291 | |
| Dispersion correction | -0.030013144 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.05847 | -16.07466 | 1.98380 |
| y | 9.34456 | -7.55322 | 1.79134 |
| z | 6.06249 | -6.45010 | -0.38761 |
| μ [Debye] | 6.86503 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80757717 | Eh |
| Final Single Point Energy | -2350.83759031 | |
| CPCM Dielectric | -0.03963554 | Eh |
| Nuclear Repulsion | 3827.58302263 | Eh |
| Dispersion correction | -0.030013144 | Eh |
Report data
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