GENERAL INFO
| Title: | propyrisulfuron_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427939 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H18ClN7O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.700051 |
| S2 | C15 | 1.739840 |
| S2 | N11 | 1.662715 |
| S2 | O3 | 1.446749 |
| S2 | O4 | 1.439673 |
| O5 | C24 | 1.211912 |
| O6 | C29 | 1.425275 |
| O6 | C26 | 1.319375 |
| O7 | C30 | 1.424638 |
| O7 | C27 | 1.319557 |
| N8 | C15 | 1.371253 |
| N8 | C18 | 1.369985 |
| N8 | N9 | 1.323985 |
| N9 | C16 | 1.302951 |
| N10 | C18 | 1.327515 |
| N10 | C22 | 1.325045 |
| N11 | C24 | 1.369269 |
| N11 | H48 | 1.031520 |
| N12 | C25 | 1.378696 |
| N12 | C24 | 1.375296 |
| N12 | H40 | 1.011701 |
| N13 | C26 | 1.329442 |
| N13 | C25 | 1.322130 |
| N14 | C27 | 1.325456 |
| N14 | C25 | 1.319224 |
| C15 | C22 | 1.381493 |
| C16 | C17 | 1.495042 |
| C16 | C20 | 1.423001 |
| C17 | C19 | 1.531141 |
| C17 | H32 | 1.093198 |
| C17 | H31 | 1.091236 |
| C18 | C21 | 1.403722 |
| C19 | C23 | 1.519509 |
| C19 | H34 | 1.093656 |
| C19 | H33 | 1.093129 |
| C20 | C21 | 1.357776 |
| C20 | H35 | 1.081195 |
| C21 | H36 | 1.080612 |
| C23 | H39 | 1.091684 |
| C23 | H38 | 1.091558 |
| C23 | H37 | 1.090747 |
| C26 | C28 | 1.383994 |
| C27 | C28 | 1.390712 |
| C28 | H41 | 1.080227 |
| C29 | H44 | 1.090759 |
| C29 | H42 | 1.090586 |
| C29 | H43 | 1.086685 |
| C30 | H46 | 1.090249 |
| C30 | H45 | 1.090037 |
| C30 | H47 | 1.086965 |
Solvation input
| CPCM Dielectric | -0.04164772Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2238.49961001 | Eh |
| Nuclear Repulsion | 3450.20837789 | Eh |
| Electronic Energy | -5688.70798790 | Eh |
| One Electron Energy | -9933.24863053 | Eh |
| Two Electron Energy | 4244.54064264 | Eh |
| Potential Energy | -4469.94038422 | Eh |
| Kinetic Energy | 2231.44077421 | Eh |
| Virial Ratio | 2.00316335 | |
| Dispersion correction | -0.026088463 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.55297 | 15.79902 | 1.24605 |
| y | 15.70707 | -13.88297 | 1.82410 |
| z | 14.94021 | -15.02856 | -0.08835 |
| μ [Debye] | 5.61950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49961001 | Eh |
| Final Single Point Energy | -2238.52569847 | |
| CPCM Dielectric | -0.04164772 | Eh |
| Nuclear Repulsion | 3450.20837789 | Eh |
| Dispersion correction | -0.026088463 | Eh |
Report data
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