GENERAL INFO
| Title: | propyrisulfuron_CONF192_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427914 |
| 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 | 1.694508 |
| S2 | C15 | 1.730471 |
| S2 | N11 | 1.657306 |
| S2 | O4 | 1.446603 |
| S2 | O3 | 1.441812 |
| O5 | C24 | 1.210368 |
| O6 | C29 | 1.424702 |
| O6 | C26 | 1.320378 |
| O7 | C30 | 1.425438 |
| O7 | C27 | 1.319663 |
| N8 | C15 | 1.370118 |
| N8 | C18 | 1.366870 |
| N8 | N9 | 1.325359 |
| N9 | C16 | 1.303358 |
| N10 | C22 | 1.329456 |
| N10 | C18 | 1.326410 |
| N11 | C24 | 1.370515 |
| N11 | H48 | 1.029322 |
| N12 | C25 | 1.377641 |
| N12 | C24 | 1.376180 |
| N12 | H40 | 1.011698 |
| N13 | C26 | 1.328810 |
| N13 | C25 | 1.322297 |
| N14 | C27 | 1.325326 |
| N14 | C25 | 1.319596 |
| C15 | C22 | 1.382528 |
| C16 | C17 | 1.494589 |
| C16 | C20 | 1.424037 |
| C17 | C19 | 1.530115 |
| C17 | H31 | 1.093464 |
| C17 | H32 | 1.091421 |
| C18 | C21 | 1.404266 |
| C19 | C23 | 1.519701 |
| C19 | H33 | 1.093442 |
| C19 | H34 | 1.093094 |
| C20 | C21 | 1.358546 |
| C20 | H35 | 1.081198 |
| C21 | H36 | 1.080625 |
| C23 | H38 | 1.091589 |
| C23 | H39 | 1.091504 |
| C23 | H37 | 1.090439 |
| C26 | C28 | 1.384208 |
| C27 | C28 | 1.390980 |
| C28 | H41 | 1.080230 |
| C29 | H43 | 1.091500 |
| C29 | H42 | 1.090661 |
| C29 | H44 | 1.086689 |
| C30 | H45 | 1.090060 |
| C30 | H47 | 1.090044 |
| C30 | H46 | 1.086872 |
Solvation input
| CPCM Dielectric | -0.04426353Eh |
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 | -2238.50294987 | Eh |
| Nuclear Repulsion | 3498.97233298 | Eh |
| Electronic Energy | -5737.47528285 | Eh |
| One Electron Energy | -10029.79674783 | Eh |
| Two Electron Energy | 4292.32146498 | Eh |
| Potential Energy | -4469.94644428 | Eh |
| Kinetic Energy | 2231.44349441 | Eh |
| Virial Ratio | 2.00316363 | |
| Dispersion correction | -0.026358564 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.84122 | -35.95297 | 3.88824 |
| y | 26.26127 | -22.62659 | 3.63469 |
| z | 12.58007 | -12.20999 | 0.37008 |
| μ [Debye] | 13.56147 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50294987 | Eh |
| Final Single Point Energy | -2238.52930843 | |
| CPCM Dielectric | -0.04426353 | Eh |
| Nuclear Repulsion | 3498.97233298 | Eh |
| Dispersion correction | -0.026358564 | Eh |
Report data
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