GENERAL INFO
| Title: | propyrisulfuron_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427945 |
| 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 | 1.695116 |
| S2 | C15 | 1.730069 |
| S2 | N11 | 1.657192 |
| S2 | O3 | 1.447508 |
| S2 | O4 | 1.442135 |
| O5 | C24 | 1.210212 |
| O6 | C29 | 1.425384 |
| O6 | C26 | 1.319210 |
| O7 | C30 | 1.424670 |
| O7 | C27 | 1.319135 |
| N8 | C15 | 1.369166 |
| N8 | C18 | 1.367966 |
| N8 | N9 | 1.322606 |
| N9 | C16 | 1.305193 |
| N10 | C22 | 1.328114 |
| N10 | C18 | 1.327032 |
| N11 | C24 | 1.368734 |
| N11 | H48 | 1.029438 |
| N12 | C25 | 1.377842 |
| N12 | C24 | 1.377130 |
| N12 | H40 | 1.011558 |
| N13 | C26 | 1.329369 |
| N13 | C25 | 1.322709 |
| N14 | C27 | 1.325317 |
| N14 | C25 | 1.320105 |
| C15 | C22 | 1.383035 |
| C16 | C17 | 1.499830 |
| C16 | C20 | 1.421200 |
| C17 | C19 | 1.528927 |
| C17 | H31 | 1.092714 |
| C17 | H32 | 1.091307 |
| C18 | C21 | 1.402201 |
| C19 | C23 | 1.521001 |
| C19 | H33 | 1.091924 |
| C19 | H34 | 1.091454 |
| C20 | C21 | 1.360371 |
| C20 | H35 | 1.080660 |
| C21 | H36 | 1.080570 |
| C23 | H37 | 1.091876 |
| C23 | H38 | 1.091340 |
| C23 | H39 | 1.090848 |
| C26 | C28 | 1.383984 |
| C27 | C28 | 1.390449 |
| C28 | H41 | 1.079772 |
| C29 | H43 | 1.090670 |
| C29 | H44 | 1.089819 |
| C29 | H42 | 1.086170 |
| C30 | H46 | 1.089548 |
| C30 | H45 | 1.089203 |
| C30 | H47 | 1.086767 |
Solvation input
| CPCM Dielectric | -0.04323320Eh |
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 | -2238.49969872 | Eh |
| Nuclear Repulsion | 3590.87268481 | Eh |
| Electronic Energy | -5829.37238353 | Eh |
| One Electron Energy | -10213.49321372 | Eh |
| Two Electron Energy | 4384.12083019 | Eh |
| Potential Energy | -4469.96104793 | Eh |
| Kinetic Energy | 2231.46134921 | Eh |
| Virial Ratio | 2.00315414 | |
| Dispersion correction | -0.030811478 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.91384 | -37.64142 | 4.27242 |
| y | 15.81783 | -12.71832 | 3.09951 |
| z | -10.71423 | 9.37910 | -1.33513 |
| μ [Debye] | 13.83895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49969872 | Eh |
| Final Single Point Energy | -2238.5305102 | |
| CPCM Dielectric | -0.0432332 | Eh |
| Nuclear Repulsion | 3590.87268481 | Eh |
| Dispersion correction | -0.030811478 | Eh |
Report data
This HTML file
