GENERAL INFO
| Title: | propyrisulfuron_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427903 |
| 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 | 1.695571 |
| S2 | C15 | 1.729124 |
| S2 | N11 | 1.655674 |
| S2 | O3 | 1.448081 |
| S2 | O4 | 1.442265 |
| O5 | C24 | 1.210308 |
| O6 | C29 | 1.425589 |
| O6 | C26 | 1.319589 |
| O7 | C30 | 1.425056 |
| O7 | C27 | 1.319506 |
| N8 | C15 | 1.370525 |
| N8 | C18 | 1.366091 |
| N8 | N9 | 1.326939 |
| N9 | C16 | 1.303941 |
| N10 | C22 | 1.329135 |
| N10 | C18 | 1.326341 |
| N11 | C24 | 1.370170 |
| N11 | H48 | 1.029550 |
| N12 | C25 | 1.377812 |
| N12 | C24 | 1.376438 |
| N12 | H40 | 1.011752 |
| N13 | C26 | 1.329328 |
| N13 | C25 | 1.322659 |
| N14 | C27 | 1.325413 |
| N14 | C25 | 1.319894 |
| C15 | C22 | 1.382552 |
| C16 | C17 | 1.495060 |
| C16 | C20 | 1.424592 |
| C17 | C19 | 1.532055 |
| C17 | H32 | 1.092736 |
| C17 | H31 | 1.091364 |
| C18 | C21 | 1.404525 |
| C19 | C23 | 1.519693 |
| C19 | H33 | 1.093588 |
| C19 | H34 | 1.091937 |
| C20 | C21 | 1.358261 |
| C20 | H35 | 1.081226 |
| C21 | H36 | 1.080604 |
| C23 | H39 | 1.091306 |
| C23 | H37 | 1.090848 |
| C23 | H38 | 1.090409 |
| C26 | C28 | 1.384388 |
| C27 | C28 | 1.390941 |
| C28 | H41 | 1.080206 |
| C29 | H44 | 1.091538 |
| C29 | H42 | 1.090432 |
| C29 | H43 | 1.086621 |
| C30 | H47 | 1.090160 |
| C30 | H46 | 1.090013 |
| C30 | H45 | 1.086880 |
Solvation input
| CPCM Dielectric | -0.04403694Eh |
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 | -2238.50141608 | Eh |
| Nuclear Repulsion | 3581.73583417 | Eh |
| Electronic Energy | -5820.23725026 | Eh |
| One Electron Energy | -10195.15949251 | Eh |
| Two Electron Energy | 4374.92224225 | Eh |
| Potential Energy | -4469.94371394 | Eh |
| Kinetic Energy | 2231.44229785 | Eh |
| Virial Ratio | 2.00316348 | |
| Dispersion correction | -0.030221512 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.04451 | -37.70955 | 4.33496 |
| y | 16.97008 | -13.70375 | 3.26633 |
| z | -11.68347 | 10.26966 | -1.41381 |
| μ [Debye] | 14.25667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50141608 | Eh |
| Final Single Point Energy | -2238.5316376 | |
| CPCM Dielectric | -0.04403694 | Eh |
| Nuclear Repulsion | 3581.73583417 | Eh |
| Dispersion correction | -0.030221512 | Eh |
Report data
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