GENERAL INFO
| Title: | metazosulfuron_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429957 |
| 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 | 1.702483 |
| S2 | O6 | 1.444441 |
| S2 | O5 | 1.446618 |
| S2 | C17 | 1.763442 |
| S2 | N12 | 1.650363 |
| O3 | C20 | 1.330995 |
| O3 | C19 | 1.437815 |
| O4 | C21 | 1.419591 |
| O4 | N13 | 1.371163 |
| O7 | C25 | 1.213037 |
| O8 | C27 | 1.320376 |
| O8 | C30 | 1.424922 |
| O9 | C31 | 1.426360 |
| O9 | C28 | 1.319063 |
| N10 | C24 | 1.453398 |
| N10 | N11 | 1.321284 |
| N10 | C17 | 1.347838 |
| N11 | C22 | 1.312286 |
| N12 | H41 | 1.031847 |
| N12 | C25 | 1.369224 |
| N13 | C20 | 1.273621 |
| N14 | H42 | 1.012493 |
| N14 | C26 | 1.379634 |
| N14 | C25 | 1.371332 |
| N15 | C26 | 1.319302 |
| N15 | C27 | 1.325492 |
| N16 | C26 | 1.320996 |
| N16 | C28 | 1.329420 |
| C17 | C18 | 1.384312 |
| C18 | C22 | 1.397810 |
| C18 | C20 | 1.458969 |
| C19 | C21 | 1.512295 |
| C19 | H32 | 1.090670 |
| C19 | C23 | 1.513875 |
| C21 | H33 | 1.089711 |
| C21 | H34 | 1.095907 |
| C23 | H37 | 1.090549 |
| C23 | H35 | 1.090468 |
| C23 | H36 | 1.089600 |
| C24 | H40 | 1.084564 |
| C24 | H38 | 1.084303 |
| C24 | H39 | 1.086572 |
| C27 | C29 | 1.390093 |
| C28 | C29 | 1.385200 |
| C29 | H43 | 1.080446 |
| C30 | H46 | 1.090252 |
| C30 | H45 | 1.090352 |
| C30 | H44 | 1.086997 |
| C31 | H48 | 1.087022 |
| C31 | H49 | 1.089462 |
| C31 | H47 | 1.090520 |
Solvation input
| CPCM Dielectric | -0.03973279Eh |
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 | -2350.80633790 | Eh |
| Nuclear Repulsion | 3831.99325718 | Eh |
| Electronic Energy | -6182.79959508 | Eh |
| One Electron Energy | -10852.27298518 | Eh |
| Two Electron Energy | 4669.47339011 | Eh |
| Potential Energy | -4694.19149174 | Eh |
| Kinetic Energy | 2343.38515384 | Eh |
| Virial Ratio | 2.00316686 | |
| Dispersion correction | -0.030562452 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.62978 | -18.70129 | 1.92849 |
| y | 7.26058 | -5.44448 | 1.81610 |
| z | 0.43467 | -0.11070 | 0.32397 |
| μ [Debye] | 6.78344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.8063379 | Eh |
| Final Single Point Energy | -2350.83690035 | |
| CPCM Dielectric | -0.03973279 | Eh |
| Nuclear Repulsion | 3831.99325718 | Eh |
| Dispersion correction | -0.030562452 | Eh |
Report data
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