GENERAL INFO
| Title: | metazosulfuron_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429958 |
| 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 | 1.701881 |
| S2 | O5 | 1.446146 |
| S2 | C17 | 1.764546 |
| S2 | O6 | 1.443603 |
| S2 | N12 | 1.650971 |
| O3 | C19 | 1.437839 |
| O3 | C20 | 1.331429 |
| O4 | C21 | 1.419193 |
| O4 | N13 | 1.371571 |
| O7 | C25 | 1.213096 |
| O8 | C27 | 1.318805 |
| O8 | C30 | 1.426395 |
| O9 | C31 | 1.424700 |
| O9 | C28 | 1.320224 |
| N10 | N11 | 1.320846 |
| N10 | C17 | 1.348291 |
| N10 | C24 | 1.453535 |
| N11 | C22 | 1.312259 |
| N12 | H41 | 1.031279 |
| N12 | C25 | 1.369529 |
| N13 | C20 | 1.273883 |
| N14 | H42 | 1.012479 |
| N14 | C26 | 1.379826 |
| N14 | C25 | 1.371649 |
| N15 | C27 | 1.329441 |
| N15 | C26 | 1.321037 |
| N16 | C26 | 1.319685 |
| N16 | C28 | 1.325843 |
| C17 | C18 | 1.384996 |
| C18 | C22 | 1.398236 |
| C18 | C20 | 1.458927 |
| C19 | C21 | 1.512373 |
| C19 | C23 | 1.514039 |
| C19 | H32 | 1.090650 |
| C21 | H33 | 1.089543 |
| C21 | H34 | 1.096117 |
| C23 | H36 | 1.090530 |
| C23 | H37 | 1.090725 |
| C23 | H35 | 1.089728 |
| C24 | H40 | 1.086324 |
| C24 | H39 | 1.084479 |
| C24 | H38 | 1.084718 |
| C27 | C29 | 1.384997 |
| C28 | C29 | 1.390375 |
| C29 | H43 | 1.080387 |
| C30 | H46 | 1.086970 |
| C30 | H44 | 1.089245 |
| C30 | H45 | 1.090616 |
| C31 | H47 | 1.087102 |
| C31 | H49 | 1.090200 |
| C31 | H48 | 1.090233 |
Solvation input
| CPCM Dielectric | -0.03949127Eh |
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 | -2350.80631854 | Eh |
| Nuclear Repulsion | 3834.30238555 | Eh |
| Electronic Energy | -6185.10870410 | Eh |
| One Electron Energy | -10856.92372698 | Eh |
| Two Electron Energy | 4671.81502289 | Eh |
| Potential Energy | -4694.18868854 | Eh |
| Kinetic Energy | 2343.38237000 | Eh |
| Virial Ratio | 2.00316805 | |
| Dispersion correction | -0.030524585 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.40578 | -18.41055 | 1.99523 |
| y | 8.10150 | -6.53836 | 1.56314 |
| z | 0.43489 | 0.54015 | 0.97504 |
| μ [Debye] | 6.90277 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80631854 | Eh |
| Final Single Point Energy | -2350.83684313 | |
| CPCM Dielectric | -0.03949127 | Eh |
| Nuclear Repulsion | 3834.30238555 | Eh |
| Dispersion correction | -0.030524585 | Eh |
Report data
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