GENERAL INFO
| Title: | metazosulfuron_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429946 |
| 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 | 1.701739 |
| S2 | C17 | 1.764206 |
| S2 | O6 | 1.447492 |
| S2 | N12 | 1.651064 |
| S2 | O5 | 1.443333 |
| O3 | C20 | 1.330171 |
| O3 | C19 | 1.439515 |
| O4 | C21 | 1.418580 |
| O4 | N13 | 1.372413 |
| O7 | C25 | 1.213001 |
| O8 | C27 | 1.319550 |
| O8 | C30 | 1.425608 |
| O9 | C28 | 1.320305 |
| O9 | C31 | 1.424874 |
| N10 | C17 | 1.347864 |
| N10 | C24 | 1.452951 |
| N10 | N11 | 1.321053 |
| N11 | C22 | 1.312932 |
| N12 | H41 | 1.033072 |
| N12 | C25 | 1.370718 |
| N13 | C20 | 1.273316 |
| N14 | C25 | 1.371218 |
| N14 | C26 | 1.380900 |
| N14 | H42 | 1.012330 |
| N15 | C26 | 1.320649 |
| N15 | C27 | 1.328932 |
| N16 | C28 | 1.325642 |
| N16 | C26 | 1.318903 |
| C17 | C18 | 1.383182 |
| C18 | C22 | 1.396307 |
| C18 | C20 | 1.462215 |
| C19 | H32 | 1.090865 |
| C19 | C23 | 1.513682 |
| C19 | C21 | 1.512074 |
| C21 | H34 | 1.096136 |
| C21 | H33 | 1.089565 |
| C23 | H36 | 1.090481 |
| C23 | H37 | 1.090980 |
| C23 | H35 | 1.089970 |
| C24 | H40 | 1.084709 |
| C24 | H39 | 1.084734 |
| C24 | H38 | 1.086333 |
| C27 | C29 | 1.385217 |
| C28 | C29 | 1.390138 |
| C29 | H43 | 1.080288 |
| C30 | H44 | 1.087018 |
| C30 | H46 | 1.090185 |
| C30 | H45 | 1.090613 |
| C31 | H49 | 1.090246 |
| C31 | H47 | 1.087071 |
| C31 | H48 | 1.090379 |
Solvation input
| CPCM Dielectric | -0.03936480Eh |
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 | -2350.80484607 | Eh |
| Nuclear Repulsion | 3888.37359754 | Eh |
| Electronic Energy | -6239.17844361 | Eh |
| One Electron Energy | -10965.05709104 | Eh |
| Two Electron Energy | 4725.87864743 | Eh |
| Potential Energy | -4694.19247239 | Eh |
| Kinetic Energy | 2343.38762632 | Eh |
| Virial Ratio | 2.00316517 | |
| Dispersion correction | -0.031930416 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.92736 | -17.87364 | 2.05372 |
| y | 7.25543 | -5.27900 | 1.97643 |
| z | 7.98326 | -8.41035 | -0.42709 |
| μ [Debye] | 7.32568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80484607 | Eh |
| Final Single Point Energy | -2350.83677649 | |
| CPCM Dielectric | -0.0393648 | Eh |
| Nuclear Repulsion | 3888.37359754 | Eh |
| Dispersion correction | -0.031930416 | Eh |
Report data
This HTML file
