GENERAL INFO
| Title: | metazosulfuron_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429949 |
| 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 | 1.702432 |
| S2 | O6 | 1.444038 |
| S2 | O5 | 1.446932 |
| S2 | C17 | 1.763042 |
| S2 | N12 | 1.648601 |
| O3 | C20 | 1.329080 |
| O3 | C19 | 1.439305 |
| O4 | C21 | 1.418200 |
| O4 | N13 | 1.372745 |
| O7 | C25 | 1.212975 |
| O8 | C27 | 1.320415 |
| O8 | C30 | 1.424975 |
| O9 | C31 | 1.426812 |
| O9 | C28 | 1.318855 |
| N10 | C24 | 1.453258 |
| N10 | N11 | 1.320926 |
| N10 | C17 | 1.348037 |
| N11 | C22 | 1.312780 |
| N12 | C25 | 1.370126 |
| N12 | H41 | 1.033351 |
| N13 | C20 | 1.272783 |
| N14 | C25 | 1.371550 |
| N14 | C26 | 1.380143 |
| N14 | H42 | 1.012490 |
| N15 | C27 | 1.325679 |
| N15 | C26 | 1.318903 |
| N16 | C26 | 1.320983 |
| N16 | C28 | 1.328924 |
| C17 | C18 | 1.383854 |
| C18 | C22 | 1.396830 |
| C18 | C20 | 1.461716 |
| C19 | H32 | 1.094561 |
| C19 | C23 | 1.507326 |
| C19 | C21 | 1.510513 |
| C21 | H34 | 1.089715 |
| C21 | H33 | 1.096993 |
| C23 | H36 | 1.090696 |
| C23 | H35 | 1.090409 |
| C23 | H37 | 1.091378 |
| C24 | H38 | 1.085283 |
| C24 | H39 | 1.085539 |
| C24 | H40 | 1.087133 |
| C27 | C29 | 1.390129 |
| C28 | C29 | 1.385660 |
| C29 | H43 | 1.080434 |
| C30 | H45 | 1.090330 |
| C30 | H44 | 1.086989 |
| C30 | H46 | 1.090225 |
| C31 | H49 | 1.087073 |
| C31 | H47 | 1.089563 |
| C31 | H48 | 1.090470 |
Solvation input
| CPCM Dielectric | -0.03973669Eh |
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 | -2350.80725805 | Eh |
| Nuclear Repulsion | 3839.36361698 | Eh |
| Electronic Energy | -6190.17087503 | Eh |
| One Electron Energy | -10867.04843475 | Eh |
| Two Electron Energy | 4676.87755972 | Eh |
| Potential Energy | -4694.18663086 | Eh |
| Kinetic Energy | 2343.37937281 | Eh |
| Virial Ratio | 2.00316973 | |
| Dispersion correction | -0.030338996 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.97343 | -17.03912 | 1.93432 |
| y | 9.21110 | -7.14565 | 2.06545 |
| z | -1.75636 | 2.29247 | 0.53612 |
| μ [Debye] | 7.32068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80725805 | Eh |
| Final Single Point Energy | -2350.83759705 | |
| CPCM Dielectric | -0.03973669 | Eh |
| Nuclear Repulsion | 3839.36361698 | Eh |
| Dispersion correction | -0.030338996 | Eh |
Report data
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