GENERAL INFO
| Title: | metazosulfuron_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429967 |
| 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 | 1.701314 |
| S2 | O5 | 1.442896 |
| S2 | O6 | 1.445685 |
| S2 | C17 | 1.765456 |
| S2 | N12 | 1.653912 |
| O3 | C19 | 1.436424 |
| O3 | C20 | 1.330137 |
| O4 | C21 | 1.418875 |
| O4 | N13 | 1.370874 |
| O7 | C25 | 1.213442 |
| O8 | C30 | 1.425031 |
| O8 | C27 | 1.319307 |
| O9 | C28 | 1.320176 |
| O9 | C31 | 1.424221 |
| N10 | C24 | 1.453124 |
| N10 | N11 | 1.320636 |
| N10 | C17 | 1.348240 |
| N11 | C22 | 1.312460 |
| N12 | H41 | 1.029456 |
| N12 | C25 | 1.369767 |
| N13 | C20 | 1.273312 |
| N14 | C26 | 1.379885 |
| N14 | C25 | 1.370472 |
| N14 | H42 | 1.012503 |
| N15 | C26 | 1.321039 |
| N15 | C27 | 1.329611 |
| N16 | C28 | 1.325444 |
| N16 | C26 | 1.319409 |
| C17 | C18 | 1.385093 |
| C18 | C20 | 1.458244 |
| C18 | C22 | 1.398465 |
| C19 | C21 | 1.510879 |
| C19 | C23 | 1.506825 |
| C19 | H32 | 1.094835 |
| C21 | H34 | 1.089741 |
| C21 | H33 | 1.097158 |
| C23 | H36 | 1.089973 |
| C23 | H35 | 1.090116 |
| C23 | H37 | 1.090851 |
| C24 | H40 | 1.085865 |
| C24 | H39 | 1.084683 |
| C24 | H38 | 1.085740 |
| C27 | C29 | 1.385283 |
| C28 | C29 | 1.389670 |
| C29 | H43 | 1.080431 |
| C30 | H45 | 1.087164 |
| C30 | H44 | 1.089932 |
| C30 | H46 | 1.090603 |
| C31 | H48 | 1.090326 |
| C31 | H49 | 1.087155 |
| C31 | H47 | 1.090324 |
Solvation input
| CPCM Dielectric | -0.03955793Eh |
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 | -2350.80750249 | Eh |
| Nuclear Repulsion | 3824.27680753 | Eh |
| Electronic Energy | -6175.08431002 | Eh |
| One Electron Energy | -10836.88315049 | Eh |
| Two Electron Energy | 4661.79884046 | Eh |
| Potential Energy | -4694.20041400 | Eh |
| Kinetic Energy | 2343.39291151 | Eh |
| Virial Ratio | 2.00316404 | |
| Dispersion correction | -0.029886051 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.06387 | -16.14928 | 1.91459 |
| y | 9.13187 | -7.24968 | 1.88219 |
| z | 6.37752 | -6.65154 | -0.27402 |
| μ [Debye] | 6.85975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80750249 | Eh |
| Final Single Point Energy | -2350.83738854 | |
| CPCM Dielectric | -0.03955793 | Eh |
| Nuclear Repulsion | 3824.27680753 | Eh |
| Dispersion correction | -0.029886051 | Eh |
Report data
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