GENERAL INFO
| Title: | propyrisulfuron_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427922 |
| 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 | 1.694819 |
| S2 | C15 | 1.728826 |
| S2 | N11 | 1.656851 |
| S2 | O3 | 1.447295 |
| S2 | O4 | 1.442134 |
| O5 | C24 | 1.210363 |
| O6 | C29 | 1.424970 |
| O6 | C26 | 1.319773 |
| O7 | C30 | 1.424788 |
| O7 | C27 | 1.319812 |
| N8 | C15 | 1.370259 |
| N8 | C18 | 1.366414 |
| N8 | N9 | 1.325953 |
| N9 | C16 | 1.303512 |
| N10 | C22 | 1.328975 |
| N10 | C18 | 1.326399 |
| N11 | C24 | 1.370330 |
| N11 | H48 | 1.030744 |
| N12 | C25 | 1.377736 |
| N12 | C24 | 1.376604 |
| N12 | H40 | 1.011745 |
| N13 | C26 | 1.328725 |
| N13 | C25 | 1.322232 |
| N14 | C27 | 1.325174 |
| N14 | C25 | 1.319790 |
| C15 | C22 | 1.382952 |
| C16 | C17 | 1.494505 |
| C16 | C20 | 1.424297 |
| C17 | C19 | 1.530375 |
| C17 | H31 | 1.093454 |
| C17 | H32 | 1.091439 |
| C18 | C21 | 1.404203 |
| C19 | C23 | 1.519871 |
| C19 | H33 | 1.093581 |
| C19 | H34 | 1.092814 |
| C20 | C21 | 1.358300 |
| C20 | H35 | 1.081166 |
| C21 | H36 | 1.080620 |
| C23 | H38 | 1.091612 |
| C23 | H39 | 1.091444 |
| C23 | H37 | 1.090558 |
| C26 | C28 | 1.384265 |
| C27 | C28 | 1.390765 |
| C28 | H41 | 1.080052 |
| C29 | H44 | 1.091027 |
| C29 | H42 | 1.090423 |
| C29 | H43 | 1.086533 |
| C30 | H46 | 1.089909 |
| C30 | H45 | 1.089857 |
| C30 | H47 | 1.086890 |
Solvation input
| CPCM Dielectric | -0.04416864Eh |
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 | -2238.50303510 | Eh |
| Nuclear Repulsion | 3474.24468158 | Eh |
| Electronic Energy | -5712.74771668 | Eh |
| One Electron Energy | -9980.47418004 | Eh |
| Two Electron Energy | 4267.72646336 | Eh |
| Potential Energy | -4469.94692208 | Eh |
| Kinetic Energy | 2231.44388699 | Eh |
| Virial Ratio | 2.00316349 | |
| Dispersion correction | -0.025752339 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.17340 | -33.17104 | 4.00236 |
| y | 21.14254 | -17.79205 | 3.35049 |
| z | -21.11857 | 20.29911 | -0.81945 |
| μ [Debye] | 13.42979 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.5030351 | Eh |
| Final Single Point Energy | -2238.52878744 | |
| CPCM Dielectric | -0.04416864 | Eh |
| Nuclear Repulsion | 3474.24468158 | Eh |
| Dispersion correction | -0.025752339 | Eh |
Report data
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