GENERAL INFO
| Title: | metazosulfuron_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429944 |
| 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 | 1.700079 |
| S2 | C17 | 1.758648 |
| S2 | O6 | 1.447431 |
| S2 | N12 | 1.654468 |
| S2 | O5 | 1.443960 |
| O3 | C20 | 1.332545 |
| O3 | C19 | 1.437123 |
| O4 | C21 | 1.417302 |
| O4 | N13 | 1.369991 |
| O7 | C25 | 1.212920 |
| O8 | C27 | 1.319441 |
| O8 | C30 | 1.425973 |
| O9 | C31 | 1.425183 |
| O9 | C28 | 1.319496 |
| N10 | C17 | 1.348376 |
| N10 | C24 | 1.452838 |
| N10 | N11 | 1.320167 |
| N11 | C22 | 1.313076 |
| N12 | C25 | 1.368443 |
| N12 | H41 | 1.031392 |
| N13 | C20 | 1.272679 |
| N14 | C25 | 1.371643 |
| N14 | C26 | 1.379095 |
| N14 | H42 | 1.012589 |
| N15 | C26 | 1.321303 |
| N15 | C27 | 1.330069 |
| N16 | C28 | 1.325729 |
| N16 | C26 | 1.319102 |
| C17 | C18 | 1.384463 |
| C18 | C22 | 1.397157 |
| C18 | C20 | 1.459231 |
| C19 | C21 | 1.510783 |
| C19 | H32 | 1.095036 |
| C19 | C23 | 1.506498 |
| C21 | H34 | 1.089783 |
| C21 | H33 | 1.097133 |
| C23 | H35 | 1.089311 |
| C23 | H37 | 1.090882 |
| C23 | H36 | 1.090054 |
| C24 | H39 | 1.084912 |
| C24 | H38 | 1.083581 |
| C24 | H40 | 1.087218 |
| C27 | C29 | 1.384654 |
| C28 | C29 | 1.390531 |
| C29 | H43 | 1.080350 |
| C30 | H44 | 1.090602 |
| C30 | H46 | 1.087069 |
| C30 | H45 | 1.090736 |
| C31 | H47 | 1.087015 |
| C31 | H48 | 1.090260 |
| C31 | H49 | 1.090223 |
Solvation input
| CPCM Dielectric | -0.04650976Eh |
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 | -2350.80640294 | Eh |
| Nuclear Repulsion | 3814.28608385 | Eh |
| Electronic Energy | -6165.09248678 | Eh |
| One Electron Energy | -10814.84346950 | Eh |
| Two Electron Energy | 4649.75098272 | Eh |
| Potential Energy | -4694.19031468 | Eh |
| Kinetic Energy | 2343.38391174 | Eh |
| Virial Ratio | 2.00316742 | |
| Dispersion correction | -0.031016852 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.79763 | -27.17009 | 4.62754 |
| y | 1.97824 | -1.81387 | 0.16437 |
| z | 1.98877 | -2.86958 | -0.88080 |
| μ [Debye] | 11.98074 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80640294 | Eh |
| Final Single Point Energy | -2350.83741979 | |
| CPCM Dielectric | -0.04650976 | Eh |
| Nuclear Repulsion | 3814.28608385 | Eh |
| Dispersion correction | -0.031016852 | Eh |
Report data
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