GENERAL INFO
| Title: | propyrisulfuron_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427873 |
| 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 | 1.696079 |
| S2 | C15 | 1.733792 |
| S2 | N11 | 1.655118 |
| S2 | O4 | 1.448081 |
| S2 | O3 | 1.441565 |
| O5 | C24 | 1.210339 |
| O6 | C29 | 1.425260 |
| O6 | C26 | 1.319450 |
| O7 | C30 | 1.425527 |
| O7 | C27 | 1.319413 |
| N8 | C15 | 1.370253 |
| N8 | C18 | 1.367210 |
| N8 | N9 | 1.324879 |
| N9 | C16 | 1.304235 |
| N10 | C22 | 1.328701 |
| N10 | C18 | 1.326355 |
| N11 | C24 | 1.371850 |
| N11 | H48 | 1.030792 |
| N12 | C25 | 1.379009 |
| N12 | C24 | 1.375655 |
| N12 | H40 | 1.011841 |
| N13 | C26 | 1.325762 |
| N13 | C25 | 1.319404 |
| N14 | C27 | 1.329900 |
| N14 | C25 | 1.322722 |
| C15 | C22 | 1.383387 |
| C16 | C17 | 1.499754 |
| C16 | C20 | 1.423185 |
| C17 | C19 | 1.524184 |
| C17 | H31 | 1.096860 |
| C17 | H32 | 1.092407 |
| C18 | C21 | 1.403439 |
| C19 | C23 | 1.519814 |
| C19 | H34 | 1.093003 |
| C19 | H33 | 1.090472 |
| C20 | C21 | 1.359288 |
| C20 | H35 | 1.080873 |
| C21 | H36 | 1.080602 |
| C23 | H38 | 1.092147 |
| C23 | H39 | 1.092049 |
| C23 | H37 | 1.090588 |
| C26 | C28 | 1.390837 |
| C27 | C28 | 1.384364 |
| C28 | H41 | 1.080208 |
| C29 | H44 | 1.090204 |
| C29 | H43 | 1.090184 |
| C29 | H42 | 1.086918 |
| C30 | H45 | 1.090581 |
| C30 | H47 | 1.090443 |
| C30 | H46 | 1.086888 |
Solvation input
| CPCM Dielectric | -0.04436791Eh |
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 | -2238.50050429 | Eh |
| Nuclear Repulsion | 3600.84129480 | Eh |
| Electronic Energy | -5839.34179910 | Eh |
| One Electron Energy | -10233.14057910 | Eh |
| Two Electron Energy | 4393.79878000 | Eh |
| Potential Energy | -4469.93581357 | Eh |
| Kinetic Energy | 2231.43530927 | Eh |
| Virial Ratio | 2.00316621 | |
| Dispersion correction | -0.031006562 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.36096 | -41.18181 | 4.17914 |
| y | 14.52505 | -12.30957 | 2.21547 |
| z | -13.80277 | 10.55326 | -3.24951 |
| μ [Debye] | 14.58666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50050429 | Eh |
| Final Single Point Energy | -2238.53151086 | |
| CPCM Dielectric | -0.04436791 | Eh |
| Nuclear Repulsion | 3600.8412948 | Eh |
| Dispersion correction | -0.031006562 | Eh |
Report data
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