GENERAL INFO
| Title: | propyrisulfuron_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427910 |
| 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 | 1.695760 |
| S2 | C15 | 1.734046 |
| S2 | N11 | 1.656368 |
| S2 | O4 | 1.448019 |
| S2 | O3 | 1.441218 |
| O5 | C24 | 1.209791 |
| O6 | C29 | 1.424777 |
| O6 | C26 | 1.319183 |
| O7 | C30 | 1.426418 |
| O7 | C27 | 1.319389 |
| N8 | C15 | 1.370373 |
| N8 | C18 | 1.367079 |
| N8 | N9 | 1.327210 |
| N9 | C16 | 1.303754 |
| N10 | C22 | 1.329527 |
| N10 | C18 | 1.325626 |
| N11 | C24 | 1.372898 |
| N11 | H48 | 1.032565 |
| N12 | C25 | 1.378990 |
| N12 | C24 | 1.377446 |
| N12 | H40 | 1.011734 |
| N13 | C26 | 1.326318 |
| N13 | C25 | 1.319950 |
| N14 | C27 | 1.329290 |
| N14 | C25 | 1.321992 |
| C15 | C22 | 1.382177 |
| C16 | C17 | 1.495268 |
| C16 | C20 | 1.424456 |
| C17 | C19 | 1.531058 |
| C17 | H31 | 1.093269 |
| C17 | H32 | 1.091328 |
| C18 | C21 | 1.404354 |
| C19 | C23 | 1.519669 |
| C19 | H33 | 1.093354 |
| C19 | H34 | 1.092784 |
| C20 | C21 | 1.358152 |
| C20 | H35 | 1.081160 |
| C21 | H36 | 1.080562 |
| C23 | H39 | 1.091415 |
| C23 | H37 | 1.090865 |
| C23 | H38 | 1.090662 |
| C26 | C28 | 1.390855 |
| C27 | C28 | 1.383869 |
| C28 | H41 | 1.080266 |
| C29 | H44 | 1.090341 |
| C29 | H42 | 1.089870 |
| C29 | H43 | 1.086788 |
| C30 | H47 | 1.091071 |
| C30 | H46 | 1.090477 |
| C30 | H45 | 1.086770 |
Solvation input
| CPCM Dielectric | -0.04438105Eh |
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 | -2238.50094100 | Eh |
| Nuclear Repulsion | 3617.99397878 | Eh |
| Electronic Energy | -5856.49491978 | Eh |
| One Electron Energy | -10267.14899727 | Eh |
| Two Electron Energy | 4410.65407749 | Eh |
| Potential Energy | -4469.94415533 | Eh |
| Kinetic Energy | 2231.44321433 | Eh |
| Virial Ratio | 2.00316285 | |
| Dispersion correction | -0.031975061 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.33307 | -41.83561 | 4.49746 |
| y | 15.87317 | -13.07251 | 2.80067 |
| z | -16.69058 | 14.01395 | -2.67663 |
| μ [Debye] | 15.08793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.500941 | Eh |
| Final Single Point Energy | -2238.53291606 | |
| CPCM Dielectric | -0.04438105 | Eh |
| Nuclear Repulsion | 3617.99397878 | Eh |
| Dispersion correction | -0.031975061 | Eh |
Report data
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