GENERAL INFO
| Title: | metazosulfuron_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429955 |
| 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 | 1.702122 |
| S2 | N12 | 1.651782 |
| S2 | O6 | 1.443516 |
| S2 | O5 | 1.446988 |
| S2 | C17 | 1.764522 |
| O3 | C20 | 1.327363 |
| O3 | C19 | 1.439890 |
| O4 | C21 | 1.417150 |
| O4 | N13 | 1.373896 |
| O7 | C25 | 1.212954 |
| O8 | C27 | 1.320361 |
| O8 | C30 | 1.424679 |
| O9 | C28 | 1.319600 |
| O9 | C31 | 1.425840 |
| N10 | N11 | 1.320599 |
| N10 | C24 | 1.453192 |
| N10 | C17 | 1.348104 |
| N11 | C22 | 1.312586 |
| N12 | H41 | 1.033447 |
| N12 | C25 | 1.371419 |
| N13 | C20 | 1.272907 |
| N14 | H42 | 1.012325 |
| N14 | C26 | 1.381245 |
| N14 | C25 | 1.371227 |
| N15 | C27 | 1.325562 |
| N15 | C26 | 1.319073 |
| N16 | C26 | 1.320455 |
| N16 | C28 | 1.328752 |
| C17 | C18 | 1.384086 |
| C18 | C22 | 1.397172 |
| C18 | C20 | 1.461447 |
| C19 | H32 | 1.094011 |
| C19 | C23 | 1.507166 |
| C19 | C21 | 1.510349 |
| C21 | H33 | 1.096969 |
| C21 | H34 | 1.089498 |
| C23 | H37 | 1.089745 |
| C23 | H35 | 1.090111 |
| C23 | H36 | 1.090662 |
| C24 | H39 | 1.086524 |
| C24 | H38 | 1.084698 |
| C24 | H40 | 1.084595 |
| C27 | C29 | 1.390014 |
| C28 | C29 | 1.385272 |
| C29 | H43 | 1.080315 |
| C30 | H45 | 1.090176 |
| C30 | H44 | 1.090004 |
| C30 | H46 | 1.086907 |
| C31 | H49 | 1.090482 |
| C31 | H48 | 1.089789 |
| C31 | H47 | 1.087048 |
Solvation input
| CPCM Dielectric | -0.03918775Eh |
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 | -2350.80587647 | Eh |
| Nuclear Repulsion | 3875.38949869 | Eh |
| Electronic Energy | -6226.19537516 | Eh |
| One Electron Energy | -10939.07969115 | Eh |
| Two Electron Energy | 4712.88431598 | Eh |
| Potential Energy | -4694.20491512 | Eh |
| Kinetic Energy | 2343.39903865 | Eh |
| Virial Ratio | 2.00316072 | |
| Dispersion correction | -0.031183782 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.73072 | -16.81438 | 1.91634 |
| y | 9.96970 | -7.71766 | 2.25204 |
| z | -0.54436 | 1.24313 | 0.69877 |
| μ [Debye] | 7.72319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80587647 | Eh |
| Final Single Point Energy | -2350.83706025 | |
| CPCM Dielectric | -0.03918775 | Eh |
| Nuclear Repulsion | 3875.38949869 | Eh |
| Dispersion correction | -0.031183782 | Eh |
Report data
This HTML file
