GENERAL INFO
| Title: | propyrisulfuron_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427916 |
| 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 | 1.695644 |
| S2 | C15 | 1.732783 |
| S2 | N11 | 1.657218 |
| S2 | O3 | 1.448209 |
| S2 | O4 | 1.441364 |
| O5 | C24 | 1.209534 |
| O6 | C29 | 1.426374 |
| O6 | C26 | 1.320606 |
| O7 | C30 | 1.425204 |
| O7 | C27 | 1.319216 |
| N8 | C15 | 1.370080 |
| N8 | C18 | 1.366760 |
| N8 | N9 | 1.324613 |
| N9 | C16 | 1.303962 |
| N10 | C22 | 1.329562 |
| N10 | C18 | 1.326629 |
| N11 | C24 | 1.373072 |
| N11 | H48 | 1.031483 |
| N12 | C25 | 1.378636 |
| N12 | C24 | 1.377187 |
| N12 | H40 | 1.011830 |
| N13 | C26 | 1.329533 |
| N13 | C25 | 1.322199 |
| N14 | C27 | 1.325457 |
| N14 | C25 | 1.319662 |
| C15 | C22 | 1.382561 |
| C16 | C17 | 1.495084 |
| C16 | C20 | 1.422799 |
| C17 | C19 | 1.529889 |
| C17 | H31 | 1.092392 |
| C17 | H32 | 1.090901 |
| C18 | C21 | 1.404319 |
| C19 | C23 | 1.519882 |
| C19 | H34 | 1.093360 |
| C19 | H33 | 1.093283 |
| C20 | C21 | 1.359620 |
| C20 | H35 | 1.081015 |
| C21 | H36 | 1.080626 |
| C23 | H38 | 1.091926 |
| C23 | H37 | 1.091597 |
| C23 | H39 | 1.090434 |
| C26 | C28 | 1.383906 |
| C27 | C28 | 1.391343 |
| C28 | H41 | 1.080267 |
| C29 | H42 | 1.090907 |
| C29 | H44 | 1.090882 |
| C29 | H43 | 1.086685 |
| C30 | H47 | 1.090117 |
| C30 | H46 | 1.090068 |
| C30 | H45 | 1.086840 |
Solvation input
| CPCM Dielectric | -0.04394617Eh |
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 | -2238.50225802 | Eh |
| Nuclear Repulsion | 3583.50029987 | Eh |
| Electronic Energy | -5822.00255789 | Eh |
| One Electron Energy | -10198.23400624 | Eh |
| Two Electron Energy | 4376.23144834 | Eh |
| Potential Energy | -4469.94092184 | Eh |
| Kinetic Energy | 2231.43866381 | Eh |
| Virial Ratio | 2.00316549 | |
| Dispersion correction | -0.030319358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.68137 | -39.02256 | 4.65882 |
| y | 15.84351 | -12.47154 | 3.37197 |
| z | -18.61654 | 17.74221 | -0.87433 |
| μ [Debye] | 14.78602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50225802 | Eh |
| Final Single Point Energy | -2238.53257738 | |
| CPCM Dielectric | -0.04394617 | Eh |
| Nuclear Repulsion | 3583.50029987 | Eh |
| Dispersion correction | -0.030319358 | Eh |
Report data
This HTML file
