GENERAL INFO
| Title: | metazosulfuron_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429945 |
| 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 | 1.700220 |
| S2 | C17 | 1.759267 |
| S2 | O6 | 1.447344 |
| S2 | N12 | 1.654742 |
| S2 | O5 | 1.443962 |
| O3 | C20 | 1.332610 |
| O3 | C19 | 1.437400 |
| O4 | C21 | 1.417196 |
| O4 | N13 | 1.369345 |
| O7 | C25 | 1.212973 |
| O8 | C27 | 1.319522 |
| O8 | C30 | 1.426132 |
| O9 | C31 | 1.425248 |
| O9 | C28 | 1.319681 |
| N10 | C17 | 1.348609 |
| N10 | C24 | 1.452927 |
| N10 | N11 | 1.319946 |
| N11 | C22 | 1.312896 |
| N12 | C25 | 1.368231 |
| N12 | H41 | 1.031087 |
| N13 | C20 | 1.272904 |
| N14 | C25 | 1.371953 |
| N14 | C26 | 1.379096 |
| N14 | H42 | 1.012573 |
| N15 | C26 | 1.321203 |
| N15 | C27 | 1.329827 |
| N16 | C28 | 1.325812 |
| N16 | C26 | 1.319202 |
| C17 | C18 | 1.384918 |
| C18 | C22 | 1.397749 |
| C18 | C20 | 1.458841 |
| C19 | C21 | 1.510810 |
| C19 | H32 | 1.095023 |
| C19 | C23 | 1.506569 |
| C21 | H34 | 1.089740 |
| C21 | H33 | 1.097209 |
| C23 | H36 | 1.089002 |
| C23 | H35 | 1.090783 |
| C23 | H37 | 1.090067 |
| C24 | H39 | 1.084888 |
| C24 | H38 | 1.083749 |
| C24 | H40 | 1.087112 |
| C27 | C29 | 1.384773 |
| C28 | C29 | 1.390608 |
| C29 | H43 | 1.080349 |
| C30 | H44 | 1.090607 |
| C30 | H46 | 1.087053 |
| C30 | H45 | 1.090964 |
| C31 | H49 | 1.087027 |
| C31 | H47 | 1.090329 |
| C31 | H48 | 1.090122 |
Solvation input
| CPCM Dielectric | -0.04633079Eh |
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 | -2350.80607882 | Eh |
| Nuclear Repulsion | 3816.55820355 | Eh |
| Electronic Energy | -6167.36428237 | Eh |
| One Electron Energy | -10819.39973231 | Eh |
| Two Electron Energy | 4652.03544994 | Eh |
| Potential Energy | -4694.18737014 | Eh |
| Kinetic Energy | 2343.38129132 | Eh |
| Virial Ratio | 2.00316841 | |
| Dispersion correction | -0.031042753 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.78796 | -27.16288 | 4.62508 |
| y | 2.01366 | -1.85593 | 0.15774 |
| z | 2.26814 | -3.08648 | -0.81835 |
| μ [Debye] | 11.94534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80607882 | Eh |
| Final Single Point Energy | -2350.83712157 | |
| CPCM Dielectric | -0.04633079 | Eh |
| Nuclear Repulsion | 3816.55820355 | Eh |
| Dispersion correction | -0.031042753 | Eh |
Report data
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