GENERAL INFO
| Title: | propyrisulfuron_CONF203_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427909 |
| 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 | 1.694321 |
| S2 | C15 | 1.730091 |
| S2 | N11 | 1.658969 |
| S2 | O4 | 1.446463 |
| S2 | O3 | 1.442262 |
| O5 | C24 | 1.210368 |
| O6 | C29 | 1.424817 |
| O6 | C26 | 1.319892 |
| O7 | C30 | 1.425192 |
| O7 | C27 | 1.320016 |
| N8 | C15 | 1.370921 |
| N8 | C18 | 1.366875 |
| N8 | N9 | 1.325576 |
| N9 | C16 | 1.303527 |
| N10 | C22 | 1.329040 |
| N10 | C18 | 1.326199 |
| N11 | C24 | 1.371345 |
| N11 | H48 | 1.028845 |
| N12 | C25 | 1.377893 |
| N12 | C24 | 1.375746 |
| N12 | H40 | 1.011749 |
| N13 | C26 | 1.329233 |
| N13 | C25 | 1.322315 |
| N14 | C27 | 1.325227 |
| N14 | C25 | 1.319722 |
| C15 | C22 | 1.383313 |
| C16 | C17 | 1.494938 |
| C16 | C20 | 1.424248 |
| C17 | C19 | 1.529825 |
| C17 | H31 | 1.094005 |
| C17 | H32 | 1.091226 |
| C18 | C21 | 1.404180 |
| C19 | C23 | 1.519849 |
| C19 | H33 | 1.093490 |
| C19 | H34 | 1.092956 |
| C20 | C21 | 1.358093 |
| C20 | H35 | 1.081156 |
| C21 | H36 | 1.080614 |
| C23 | H39 | 1.091692 |
| C23 | H37 | 1.091551 |
| C23 | H38 | 1.090577 |
| C26 | C28 | 1.384579 |
| C27 | C28 | 1.390522 |
| C28 | H41 | 1.080232 |
| C29 | H44 | 1.090853 |
| C29 | H43 | 1.090837 |
| C29 | H42 | 1.086709 |
| C30 | H45 | 1.090174 |
| C30 | H47 | 1.090046 |
| C30 | H46 | 1.086901 |
Solvation input
| CPCM Dielectric | -0.04391872Eh |
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 | -2238.50257168 | Eh |
| Nuclear Repulsion | 3462.82589766 | Eh |
| Electronic Energy | -5701.32846934 | Eh |
| One Electron Energy | -9957.75945643 | Eh |
| Two Electron Energy | 4256.43098708 | Eh |
| Potential Energy | -4469.93834951 | Eh |
| Kinetic Energy | 2231.43577782 | Eh |
| Virial Ratio | 2.00316693 | |
| Dispersion correction | -0.025326660 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.44458 | -34.79976 | 3.64482 |
| y | 28.81230 | -25.43176 | 3.38055 |
| z | 2.06660 | -2.95420 | -0.88759 |
| μ [Debye] | 12.83561 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50257168 | Eh |
| Final Single Point Energy | -2238.52789834 | |
| CPCM Dielectric | -0.04391872 | Eh |
| Nuclear Repulsion | 3462.82589766 | Eh |
| Dispersion correction | -0.025326660 | Eh |
Report data
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