GENERAL INFO
| Title: | propyrisulfuron_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427929 |
| 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 | 1.695428 |
| S2 | C15 | 1.733022 |
| S2 | N11 | 1.656105 |
| S2 | O3 | 1.447773 |
| S2 | O4 | 1.441136 |
| O5 | C24 | 1.209235 |
| O6 | C29 | 1.426524 |
| O6 | C26 | 1.320363 |
| O7 | C30 | 1.425369 |
| O7 | C27 | 1.319171 |
| N8 | C15 | 1.370429 |
| N8 | C18 | 1.366672 |
| N8 | N9 | 1.325053 |
| N9 | C16 | 1.304057 |
| N10 | C22 | 1.329443 |
| N10 | C18 | 1.326559 |
| N11 | C24 | 1.373994 |
| N11 | H48 | 1.031881 |
| N12 | C25 | 1.378696 |
| N12 | C24 | 1.376940 |
| N12 | H40 | 1.011966 |
| N13 | C26 | 1.329437 |
| N13 | C25 | 1.322234 |
| N14 | C27 | 1.325368 |
| N14 | C25 | 1.319526 |
| C15 | C22 | 1.382653 |
| C16 | C17 | 1.495119 |
| C16 | C20 | 1.422767 |
| C17 | C19 | 1.529757 |
| C17 | H31 | 1.092134 |
| C17 | H32 | 1.090763 |
| C18 | C21 | 1.404397 |
| C19 | C23 | 1.520004 |
| C19 | H34 | 1.093411 |
| C19 | H33 | 1.093349 |
| C20 | C21 | 1.359573 |
| C20 | H35 | 1.081071 |
| C21 | H36 | 1.080558 |
| C23 | H37 | 1.092088 |
| C23 | H39 | 1.091725 |
| C23 | H38 | 1.090426 |
| C26 | C28 | 1.383943 |
| C27 | C28 | 1.391261 |
| C28 | H41 | 1.080187 |
| C29 | H44 | 1.090867 |
| C29 | H43 | 1.090659 |
| C29 | H42 | 1.086958 |
| C30 | H47 | 1.090175 |
| C30 | H46 | 1.090136 |
| C30 | H45 | 1.086893 |
Solvation input
| CPCM Dielectric | -0.04405341Eh |
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 | -2238.50229400 | Eh |
| Nuclear Repulsion | 3584.25729434 | Eh |
| Electronic Energy | -5822.75958834 | Eh |
| One Electron Energy | -10199.72408562 | Eh |
| Two Electron Energy | 4376.96449728 | Eh |
| Potential Energy | -4469.94397685 | Eh |
| Kinetic Energy | 2231.44168285 | Eh |
| Virial Ratio | 2.00316415 | |
| Dispersion correction | -0.030353721 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.77727 | -39.11278 | 4.66450 |
| y | 15.81824 | -12.41986 | 3.39837 |
| z | -18.57194 | 17.67063 | -0.90131 |
| μ [Debye] | 14.84698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.502294 | Eh |
| Final Single Point Energy | -2238.53264772 | |
| CPCM Dielectric | -0.04405341 | Eh |
| Nuclear Repulsion | 3584.25729434 | Eh |
| Dispersion correction | -0.030353721 | Eh |
Report data
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