GENERAL INFO
| Title: | propyrisulfuron_CONF188_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427918 |
| 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 | 1.694621 |
| S2 | C15 | 1.729154 |
| S2 | N11 | 1.657476 |
| S2 | O3 | 1.446406 |
| S2 | O4 | 1.442913 |
| O5 | C24 | 1.210527 |
| O6 | C29 | 1.424755 |
| O6 | C26 | 1.320170 |
| O7 | C30 | 1.425093 |
| O7 | C27 | 1.319909 |
| N8 | C15 | 1.370430 |
| N8 | C18 | 1.366374 |
| N8 | N9 | 1.325477 |
| N9 | C16 | 1.303547 |
| N10 | C22 | 1.328976 |
| N10 | C18 | 1.326594 |
| N11 | C24 | 1.370310 |
| N11 | H48 | 1.029543 |
| N12 | C25 | 1.378618 |
| N12 | C24 | 1.376023 |
| N12 | H40 | 1.011712 |
| N13 | C26 | 1.329221 |
| N13 | C25 | 1.322175 |
| N14 | C27 | 1.325333 |
| N14 | C25 | 1.319538 |
| C15 | C22 | 1.383072 |
| C16 | C17 | 1.494641 |
| C16 | C20 | 1.424304 |
| C17 | C19 | 1.530350 |
| C17 | H32 | 1.093788 |
| C17 | H31 | 1.091234 |
| C18 | C21 | 1.404128 |
| C19 | C23 | 1.519680 |
| C19 | H34 | 1.093619 |
| C19 | H33 | 1.093210 |
| C20 | C21 | 1.358344 |
| C20 | H35 | 1.081207 |
| C21 | H36 | 1.080630 |
| C23 | H38 | 1.091745 |
| C23 | H37 | 1.091617 |
| C23 | H39 | 1.090576 |
| C26 | C28 | 1.384462 |
| C27 | C28 | 1.391010 |
| C28 | H41 | 1.080285 |
| C29 | H42 | 1.090228 |
| C29 | H43 | 1.090096 |
| C29 | H44 | 1.086421 |
| C30 | H47 | 1.090146 |
| C30 | H45 | 1.090089 |
| C30 | H46 | 1.086838 |
Solvation input
| CPCM Dielectric | -0.04403943Eh |
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 | -2238.50296747 | Eh |
| Nuclear Repulsion | 3479.14495433 | Eh |
| Electronic Energy | -5717.64792180 | Eh |
| One Electron Energy | -9990.29948809 | Eh |
| Two Electron Energy | 4272.65156630 | Eh |
| Potential Energy | -4469.94348371 | Eh |
| Kinetic Energy | 2231.44051624 | Eh |
| Virial Ratio | 2.00316497 | |
| Dispersion correction | -0.025651640 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.30679 | -36.45657 | 3.85021 |
| y | 21.56515 | -18.30096 | 3.26419 |
| z | -16.82602 | 15.61860 | -1.20742 |
| μ [Debye] | 13.19214 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50296747 | Eh |
| Final Single Point Energy | -2238.52861911 | |
| CPCM Dielectric | -0.04403943 | Eh |
| Nuclear Repulsion | 3479.14495433 | Eh |
| Dispersion correction | -0.025651640 | Eh |
Report data
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