GENERAL INFO
| Title: | propyrisulfuron_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427904 |
| 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 | 1.695603 |
| S2 | C15 | 1.729584 |
| S2 | N11 | 1.655107 |
| S2 | O3 | 1.447997 |
| S2 | O4 | 1.442210 |
| O5 | C24 | 1.210259 |
| O6 | C29 | 1.425760 |
| O6 | C26 | 1.319591 |
| O7 | C30 | 1.424981 |
| O7 | C27 | 1.319469 |
| N8 | C15 | 1.370498 |
| N8 | C18 | 1.366132 |
| N8 | N9 | 1.326955 |
| N9 | C16 | 1.303721 |
| N10 | C22 | 1.329258 |
| N10 | C18 | 1.326300 |
| N11 | C24 | 1.370158 |
| N11 | H48 | 1.029885 |
| N12 | C25 | 1.378110 |
| N12 | C24 | 1.376677 |
| N12 | H40 | 1.011829 |
| N13 | C26 | 1.329333 |
| N13 | C25 | 1.322760 |
| N14 | C27 | 1.325519 |
| N14 | C25 | 1.320023 |
| C15 | C22 | 1.382711 |
| C16 | C17 | 1.495088 |
| C16 | C20 | 1.424764 |
| C17 | C19 | 1.532015 |
| C17 | H32 | 1.092800 |
| C17 | H31 | 1.091344 |
| C18 | C21 | 1.404583 |
| C19 | C23 | 1.519669 |
| C19 | H33 | 1.093538 |
| C19 | H34 | 1.091881 |
| C20 | C21 | 1.358220 |
| C20 | H35 | 1.081226 |
| C21 | H36 | 1.080622 |
| C23 | H38 | 1.091534 |
| C23 | H39 | 1.091181 |
| C23 | H37 | 1.090530 |
| C26 | C28 | 1.384354 |
| C27 | C28 | 1.390948 |
| C28 | H41 | 1.080265 |
| C29 | H42 | 1.091286 |
| C29 | H43 | 1.090317 |
| C29 | H44 | 1.086695 |
| C30 | H46 | 1.090179 |
| C30 | H45 | 1.090072 |
| C30 | H47 | 1.086847 |
Solvation input
| CPCM Dielectric | -0.04401212Eh |
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 | -2238.50146398 | Eh |
| Nuclear Repulsion | 3580.62008524 | Eh |
| Electronic Energy | -5819.12154922 | Eh |
| One Electron Energy | -10192.93343758 | Eh |
| Two Electron Energy | 4373.81188836 | Eh |
| Potential Energy | -4469.94022209 | Eh |
| Kinetic Energy | 2231.43875811 | Eh |
| Virial Ratio | 2.00316509 | |
| Dispersion correction | -0.030184097 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.14342 | -37.80189 | 4.34153 |
| y | 17.08857 | -13.83552 | 3.25305 |
| z | -11.35587 | 9.90724 | -1.44863 |
| μ [Debye] | 14.27254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50146398 | Eh |
| Final Single Point Energy | -2238.53164808 | |
| CPCM Dielectric | -0.04401212 | Eh |
| Nuclear Repulsion | 3580.62008524 | Eh |
| Dispersion correction | -0.030184097 | Eh |
Report data
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