GENERAL INFO
| Title: | propyrisulfuron_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427893 |
| 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 | 1.695926 |
| S2 | C15 | 1.733401 |
| S2 | N11 | 1.655165 |
| S2 | O3 | 1.447874 |
| S2 | O4 | 1.440908 |
| O5 | C24 | 1.210309 |
| O6 | C29 | 1.426295 |
| O6 | C26 | 1.319270 |
| O7 | C30 | 1.425052 |
| O7 | C27 | 1.319139 |
| N8 | C15 | 1.370595 |
| N8 | C18 | 1.367646 |
| N8 | N9 | 1.325957 |
| N9 | C16 | 1.304889 |
| N10 | C22 | 1.329157 |
| N10 | C18 | 1.326138 |
| N11 | C24 | 1.372792 |
| N11 | H48 | 1.032776 |
| N12 | C25 | 1.378487 |
| N12 | C24 | 1.378236 |
| N12 | H40 | 1.012054 |
| N13 | C26 | 1.328970 |
| N13 | C25 | 1.322387 |
| N14 | C27 | 1.326047 |
| N14 | C25 | 1.320128 |
| C15 | C22 | 1.382514 |
| C16 | C17 | 1.496610 |
| C16 | C20 | 1.423598 |
| C17 | C19 | 1.533339 |
| C17 | H32 | 1.092591 |
| C17 | H31 | 1.090859 |
| C18 | C21 | 1.403398 |
| C19 | C23 | 1.520199 |
| C19 | H33 | 1.092037 |
| C19 | H34 | 1.091905 |
| C20 | C21 | 1.359102 |
| C20 | H35 | 1.080771 |
| C21 | H36 | 1.080520 |
| C23 | H39 | 1.091884 |
| C23 | H37 | 1.091285 |
| C23 | H38 | 1.090840 |
| C26 | C28 | 1.383860 |
| C27 | C28 | 1.390884 |
| C28 | H41 | 1.080129 |
| C29 | H43 | 1.091245 |
| C29 | H44 | 1.090788 |
| C29 | H42 | 1.086829 |
| C30 | H46 | 1.090449 |
| C30 | H45 | 1.090158 |
| C30 | H47 | 1.086815 |
Solvation input
| CPCM Dielectric | -0.04412978Eh |
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 | -2238.50000973 | Eh |
| Nuclear Repulsion | 3611.85000375 | Eh |
| Electronic Energy | -5850.35001348 | Eh |
| One Electron Energy | -10254.90135440 | Eh |
| Two Electron Energy | 4404.55134092 | Eh |
| Potential Energy | -4469.93594040 | Eh |
| Kinetic Energy | 2231.43593067 | Eh |
| Virial Ratio | 2.00316571 | |
| Dispersion correction | -0.031441257 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.61585 | -38.93964 | 4.67621 |
| y | 18.74224 | -15.55581 | 3.18643 |
| z | -10.97259 | 9.41873 | -1.55386 |
| μ [Debye] | 14.91556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50000973 | Eh |
| Final Single Point Energy | -2238.53145099 | |
| CPCM Dielectric | -0.04412978 | Eh |
| Nuclear Repulsion | 3611.85000375 | Eh |
| Dispersion correction | -0.031441257 | Eh |
Report data
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