GENERAL INFO
| Title: | metazosulfuron_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429943 |
| 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 | 1.702033 |
| S2 | C17 | 1.764140 |
| S2 | O6 | 1.447496 |
| S2 | N12 | 1.650731 |
| S2 | O5 | 1.443388 |
| O3 | C20 | 1.330112 |
| O3 | C19 | 1.439805 |
| O4 | C21 | 1.418660 |
| O4 | N13 | 1.372322 |
| O7 | C25 | 1.212858 |
| O8 | C27 | 1.319543 |
| O8 | C30 | 1.425685 |
| O9 | C28 | 1.320261 |
| O9 | C31 | 1.425007 |
| N10 | C17 | 1.347870 |
| N10 | C24 | 1.453186 |
| N10 | N11 | 1.321161 |
| N11 | C22 | 1.312819 |
| N12 | H41 | 1.032959 |
| N12 | C25 | 1.370835 |
| N13 | C20 | 1.273358 |
| N14 | C25 | 1.371166 |
| N14 | C26 | 1.380900 |
| N14 | H42 | 1.012178 |
| N15 | C26 | 1.320687 |
| N15 | C27 | 1.329009 |
| N16 | C28 | 1.325635 |
| N16 | C26 | 1.318820 |
| C17 | C18 | 1.383217 |
| C18 | C22 | 1.396227 |
| C18 | C20 | 1.462219 |
| C19 | H32 | 1.090820 |
| C19 | C23 | 1.513616 |
| C19 | C21 | 1.512003 |
| C21 | H34 | 1.096132 |
| C21 | H33 | 1.089575 |
| C23 | H37 | 1.090430 |
| C23 | H35 | 1.090927 |
| C23 | H36 | 1.089973 |
| C24 | H40 | 1.084545 |
| C24 | H39 | 1.084575 |
| C24 | H38 | 1.086026 |
| C27 | C29 | 1.385222 |
| C28 | C29 | 1.390131 |
| C29 | H43 | 1.080278 |
| C30 | H44 | 1.086975 |
| C30 | H46 | 1.090101 |
| C30 | H45 | 1.090601 |
| C31 | H48 | 1.090223 |
| C31 | H49 | 1.087048 |
| C31 | H47 | 1.090392 |
Solvation input
| CPCM Dielectric | -0.03939654Eh |
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 | -2350.80490935 | Eh |
| Nuclear Repulsion | 3887.18977923 | Eh |
| Electronic Energy | -6237.99468858 | Eh |
| One Electron Energy | -10962.69010803 | Eh |
| Two Electron Energy | 4724.69541945 | Eh |
| Potential Energy | -4694.19319394 | Eh |
| Kinetic Energy | 2343.38828459 | Eh |
| Virial Ratio | 2.00316492 | |
| Dispersion correction | -0.031903525 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.94576 | -17.89124 | 2.05453 |
| y | 7.22228 | -5.25016 | 1.97212 |
| z | 8.01485 | -8.43465 | -0.41980 |
| μ [Debye] | 7.31692 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80490935 | Eh |
| Final Single Point Energy | -2350.83681287 | |
| CPCM Dielectric | -0.03939654 | Eh |
| Nuclear Repulsion | 3887.18977923 | Eh |
| Dispersion correction | -0.031903525 | Eh |
Report data
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