GENERAL INFO
| Title: | metazosulfuron_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429959 |
| 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 | 1.702003 |
| S2 | O6 | 1.444105 |
| S2 | O5 | 1.446136 |
| S2 | C17 | 1.763836 |
| S2 | N12 | 1.650439 |
| O3 | C20 | 1.330998 |
| O3 | C19 | 1.437594 |
| O4 | C21 | 1.419511 |
| O4 | N13 | 1.371315 |
| O7 | C25 | 1.213031 |
| O8 | C27 | 1.320429 |
| O8 | C30 | 1.424791 |
| O9 | C28 | 1.319172 |
| O9 | C31 | 1.426215 |
| N10 | C24 | 1.452926 |
| N10 | N11 | 1.321219 |
| N10 | C17 | 1.347579 |
| N11 | C22 | 1.312502 |
| N12 | C25 | 1.369552 |
| N12 | H41 | 1.032042 |
| N13 | C20 | 1.273654 |
| N14 | C25 | 1.371539 |
| N14 | C26 | 1.379855 |
| N14 | H42 | 1.012509 |
| N15 | C27 | 1.325609 |
| N15 | C26 | 1.319429 |
| N16 | C26 | 1.320607 |
| N16 | C28 | 1.328918 |
| C17 | C18 | 1.384634 |
| C18 | C22 | 1.397937 |
| C18 | C20 | 1.458908 |
| C19 | H32 | 1.090814 |
| C19 | C23 | 1.513973 |
| C19 | C21 | 1.513087 |
| C21 | H33 | 1.089757 |
| C21 | H34 | 1.096153 |
| C23 | H36 | 1.090592 |
| C23 | H37 | 1.090642 |
| C23 | H35 | 1.089781 |
| C24 | H39 | 1.084654 |
| C24 | H40 | 1.084684 |
| C24 | H38 | 1.086722 |
| C27 | C29 | 1.390251 |
| C28 | C29 | 1.385385 |
| C29 | H43 | 1.080433 |
| C30 | H46 | 1.090297 |
| C30 | H45 | 1.090323 |
| C30 | H44 | 1.087028 |
| C31 | H48 | 1.089402 |
| C31 | H47 | 1.087019 |
| C31 | H49 | 1.090478 |
Solvation input
| CPCM Dielectric | -0.03964540Eh |
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 | -2350.80623225 | Eh |
| Nuclear Repulsion | 3842.82856819 | Eh |
| Electronic Energy | -6193.63480044 | Eh |
| One Electron Energy | -10873.95210591 | Eh |
| Two Electron Energy | 4680.31730547 | Eh |
| Potential Energy | -4694.19451419 | Eh |
| Kinetic Energy | 2343.38828194 | Eh |
| Virial Ratio | 2.00316548 | |
| Dispersion correction | -0.030785802 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.67106 | -18.72881 | 1.94225 |
| y | 7.41202 | -5.53246 | 1.87956 |
| z | 0.55524 | -0.19950 | 0.35574 |
| μ [Debye] | 6.92920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80623225 | Eh |
| Final Single Point Energy | -2350.83701805 | |
| CPCM Dielectric | -0.0396454 | Eh |
| Nuclear Repulsion | 3842.82856819 | Eh |
| Dispersion correction | -0.030785802 | Eh |
Report data
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