GENERAL INFO
| Title: | metazosulfuron_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429947 |
| 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 | 1.701733 |
| S2 | O6 | 1.443520 |
| S2 | O5 | 1.446421 |
| S2 | C17 | 1.763226 |
| S2 | N12 | 1.649561 |
| O3 | C20 | 1.329222 |
| O3 | C19 | 1.438790 |
| O4 | C21 | 1.417689 |
| O4 | N13 | 1.373194 |
| O7 | C25 | 1.212917 |
| O8 | C27 | 1.320514 |
| O8 | C30 | 1.424511 |
| O9 | C31 | 1.426061 |
| O9 | C28 | 1.318804 |
| N10 | C24 | 1.452524 |
| N10 | N11 | 1.320914 |
| N10 | C17 | 1.348162 |
| N11 | C22 | 1.312905 |
| N12 | H41 | 1.032616 |
| N12 | C25 | 1.369478 |
| N13 | C20 | 1.272692 |
| N14 | H42 | 1.012384 |
| N14 | C26 | 1.380183 |
| N14 | C25 | 1.371531 |
| N15 | C26 | 1.319033 |
| N15 | C27 | 1.325614 |
| N16 | C26 | 1.321043 |
| N16 | C28 | 1.329084 |
| C17 | C18 | 1.383424 |
| C18 | C22 | 1.396785 |
| C18 | C20 | 1.461373 |
| C19 | C21 | 1.510526 |
| C19 | H32 | 1.094521 |
| C19 | C23 | 1.507395 |
| C21 | H34 | 1.089745 |
| C21 | H33 | 1.096946 |
| C23 | H36 | 1.090193 |
| C23 | H35 | 1.090098 |
| C23 | H37 | 1.090922 |
| C24 | H38 | 1.084688 |
| C24 | H39 | 1.085055 |
| C24 | H40 | 1.086772 |
| C27 | C29 | 1.389882 |
| C28 | C29 | 1.385527 |
| C29 | H43 | 1.080418 |
| C30 | H46 | 1.090297 |
| C30 | H45 | 1.090362 |
| C30 | H44 | 1.086976 |
| C31 | H48 | 1.087096 |
| C31 | H49 | 1.089383 |
| C31 | H47 | 1.090476 |
Solvation input
| CPCM Dielectric | -0.03975146Eh |
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 | -2350.80749924 | Eh |
| Nuclear Repulsion | 3828.67147484 | Eh |
| Electronic Energy | -6179.47897408 | Eh |
| One Electron Energy | -10845.65744800 | Eh |
| Two Electron Energy | 4666.17847392 | Eh |
| Potential Energy | -4694.19771699 | Eh |
| Kinetic Energy | 2343.39021775 | Eh |
| Virial Ratio | 2.00316519 | |
| Dispersion correction | -0.030089358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.98277 | -17.07111 | 1.91167 |
| y | 8.97038 | -6.95991 | 2.01047 |
| z | -1.86419 | 2.37101 | 0.50682 |
| μ [Debye] | 7.16828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80749924 | Eh |
| Final Single Point Energy | -2350.83758859 | |
| CPCM Dielectric | -0.03975146 | Eh |
| Nuclear Repulsion | 3828.67147484 | Eh |
| Dispersion correction | -0.030089358 | Eh |
Report data
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