GENERAL INFO
| Title: | propyrisulfuron_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427876 |
| 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 | 1.700829 |
| S2 | C15 | 1.739952 |
| S2 | N11 | 1.658268 |
| S2 | O4 | 1.447357 |
| S2 | O3 | 1.439960 |
| O5 | C24 | 1.211257 |
| O6 | C29 | 1.425272 |
| O6 | C26 | 1.319416 |
| O7 | C30 | 1.424883 |
| O7 | C27 | 1.319506 |
| N8 | C15 | 1.371302 |
| N8 | C18 | 1.369763 |
| N8 | N9 | 1.325158 |
| N9 | C16 | 1.302930 |
| N10 | C18 | 1.327171 |
| N10 | C22 | 1.325584 |
| N11 | C24 | 1.370258 |
| N11 | H48 | 1.031329 |
| N12 | C25 | 1.379154 |
| N12 | C24 | 1.375167 |
| N12 | H40 | 1.011840 |
| N13 | C26 | 1.329443 |
| N13 | C25 | 1.322273 |
| N14 | C27 | 1.325696 |
| N14 | C25 | 1.319149 |
| C15 | C22 | 1.381205 |
| C16 | C17 | 1.495231 |
| C16 | C20 | 1.423663 |
| C17 | C19 | 1.531815 |
| C17 | H31 | 1.092779 |
| C17 | H32 | 1.091103 |
| C18 | C21 | 1.404344 |
| C19 | C23 | 1.520254 |
| C19 | H34 | 1.093582 |
| C19 | H33 | 1.092022 |
| C20 | C21 | 1.357522 |
| C20 | H35 | 1.081202 |
| C21 | H36 | 1.080577 |
| C23 | H37 | 1.091592 |
| C23 | H38 | 1.091386 |
| C23 | H39 | 1.090642 |
| C26 | C28 | 1.384107 |
| C27 | C28 | 1.390635 |
| C28 | H41 | 1.080204 |
| C29 | H44 | 1.090913 |
| C29 | H43 | 1.090577 |
| C29 | H42 | 1.086675 |
| C30 | H46 | 1.090098 |
| C30 | H45 | 1.090075 |
| C30 | H47 | 1.086871 |
Solvation input
| CPCM Dielectric | -0.04216427Eh |
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 | -2238.49961101 | Eh |
| Nuclear Repulsion | 3467.17771148 | Eh |
| Electronic Energy | -5705.67732249 | Eh |
| One Electron Energy | -9967.22104753 | Eh |
| Two Electron Energy | 4261.54372504 | Eh |
| Potential Energy | -4469.93847277 | Eh |
| Kinetic Energy | 2231.43886176 | Eh |
| Virial Ratio | 2.00316421 | |
| Dispersion correction | -0.026730816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.25018 | 5.30253 | 0.05235 |
| y | 16.66977 | -15.48635 | 1.18342 |
| z | -11.60545 | 13.22068 | 1.61523 |
| μ [Debye] | 5.09132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49961101 | Eh |
| Final Single Point Energy | -2238.52634182 | |
| CPCM Dielectric | -0.04216427 | Eh |
| Nuclear Repulsion | 3467.17771148 | Eh |
| Dispersion correction | -0.026730816 | Eh |
Report data
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