GENERAL INFO
| Title: | metazosulfuron_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429951 |
| 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 | 1.702473 |
| S2 | O6 | 1.443803 |
| S2 | N12 | 1.648987 |
| S2 | C17 | 1.763052 |
| S2 | O5 | 1.446786 |
| O3 | C19 | 1.440036 |
| O3 | C20 | 1.329073 |
| O4 | C21 | 1.417963 |
| O4 | N13 | 1.372687 |
| O7 | C25 | 1.212750 |
| O8 | C27 | 1.319033 |
| O8 | C30 | 1.426387 |
| O9 | C31 | 1.425052 |
| O9 | C28 | 1.320198 |
| N10 | C17 | 1.348302 |
| N10 | N11 | 1.320817 |
| N10 | C24 | 1.453392 |
| N11 | C22 | 1.312663 |
| N12 | C25 | 1.371411 |
| N12 | H41 | 1.033149 |
| N13 | C20 | 1.272755 |
| N14 | C25 | 1.371025 |
| N14 | H42 | 1.012387 |
| N14 | C26 | 1.380640 |
| N15 | C26 | 1.320663 |
| N15 | C27 | 1.329274 |
| N16 | C28 | 1.325583 |
| N16 | C26 | 1.319022 |
| C17 | C18 | 1.383910 |
| C18 | C20 | 1.462340 |
| C18 | C22 | 1.396719 |
| C19 | H32 | 1.094273 |
| C19 | C23 | 1.507194 |
| C19 | C21 | 1.510387 |
| C21 | H33 | 1.096973 |
| C21 | H34 | 1.089535 |
| C23 | H37 | 1.091037 |
| C23 | H36 | 1.090267 |
| C23 | H35 | 1.090238 |
| C24 | H38 | 1.086992 |
| C24 | H40 | 1.085425 |
| C24 | H39 | 1.085172 |
| C27 | C29 | 1.385384 |
| C28 | C29 | 1.390154 |
| C29 | H43 | 1.080506 |
| C30 | H45 | 1.087057 |
| C30 | H46 | 1.089234 |
| C30 | H44 | 1.090462 |
| C31 | H47 | 1.086965 |
| C31 | H49 | 1.090349 |
| C31 | H48 | 1.090166 |
Solvation input
| CPCM Dielectric | -0.03951936Eh |
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 | -2350.80701530 | Eh |
| Nuclear Repulsion | 3851.81130599 | Eh |
| Electronic Energy | -6202.61832129 | Eh |
| One Electron Energy | -10891.92168775 | Eh |
| Two Electron Energy | 4689.30336646 | Eh |
| Potential Energy | -4694.19009438 | Eh |
| Kinetic Energy | 2343.38307909 | Eh |
| Virial Ratio | 2.00316804 | |
| Dispersion correction | -0.030602684 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.84301 | -15.77549 | 2.06753 |
| y | 10.99956 | -9.26483 | 1.73473 |
| z | -0.83547 | 1.96998 | 1.13451 |
| μ [Debye] | 7.44147 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.8070153 | Eh |
| Final Single Point Energy | -2350.83761798 | |
| CPCM Dielectric | -0.03951936 | Eh |
| Nuclear Repulsion | 3851.81130599 | Eh |
| Dispersion correction | -0.030602684 | Eh |
Report data
This HTML file
