GENERAL INFO
| Title: | metazosulfuron_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429975 |
| 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 | 1.701529 |
| S2 | N12 | 1.652744 |
| S2 | O6 | 1.443015 |
| S2 | O5 | 1.446316 |
| S2 | C17 | 1.766658 |
| O3 | C20 | 1.330976 |
| O3 | C19 | 1.437773 |
| O4 | C21 | 1.418772 |
| O4 | N13 | 1.371266 |
| O7 | C25 | 1.212951 |
| O8 | C27 | 1.320976 |
| O8 | C30 | 1.424496 |
| O9 | C31 | 1.425507 |
| O9 | C28 | 1.319216 |
| N10 | N11 | 1.320543 |
| N10 | C24 | 1.452821 |
| N10 | C17 | 1.348265 |
| N11 | C22 | 1.312445 |
| N12 | H41 | 1.031682 |
| N12 | C25 | 1.371908 |
| N13 | C20 | 1.273965 |
| N14 | H42 | 1.012502 |
| N14 | C26 | 1.381436 |
| N14 | C25 | 1.371365 |
| N15 | C27 | 1.325797 |
| N15 | C26 | 1.319151 |
| N16 | C26 | 1.320271 |
| N16 | C28 | 1.328578 |
| C17 | C18 | 1.385801 |
| C18 | C20 | 1.459514 |
| C18 | C22 | 1.398256 |
| C19 | H32 | 1.090766 |
| C19 | C23 | 1.514513 |
| C19 | C21 | 1.513236 |
| C21 | H33 | 1.089672 |
| C21 | H34 | 1.096203 |
| C23 | H37 | 1.090556 |
| C23 | H36 | 1.089741 |
| C23 | H35 | 1.090652 |
| C24 | H40 | 1.086289 |
| C24 | H39 | 1.084832 |
| C24 | H38 | 1.084610 |
| C27 | C29 | 1.389816 |
| C28 | C29 | 1.385435 |
| C29 | H43 | 1.080411 |
| C30 | H44 | 1.090001 |
| C30 | H45 | 1.090452 |
| C30 | H46 | 1.087085 |
| C31 | H47 | 1.090252 |
| C31 | H48 | 1.090736 |
| C31 | H49 | 1.087077 |
Solvation input
| CPCM Dielectric | -0.03937353Eh |
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 | -2350.80491765 | Eh |
| Nuclear Repulsion | 3881.79639603 | Eh |
| Electronic Energy | -6232.60131367 | Eh |
| One Electron Energy | -10951.89574520 | Eh |
| Two Electron Energy | 4719.29443152 | Eh |
| Potential Energy | -4694.18762784 | Eh |
| Kinetic Energy | 2343.38271019 | Eh |
| Virial Ratio | 2.00316730 | |
| Dispersion correction | -0.031554897 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.50863 | -18.52902 | 1.97961 |
| y | 8.15880 | -6.05960 | 2.09920 |
| z | 1.25503 | -0.82176 | 0.43327 |
| μ [Debye] | 7.41631 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80491765 | Eh |
| Final Single Point Energy | -2350.83647254 | |
| CPCM Dielectric | -0.03937353 | Eh |
| Nuclear Repulsion | 3881.79639603 | Eh |
| Dispersion correction | -0.031554897 | Eh |
Report data
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