GENERAL INFO
| Title: | propyrisulfuron_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427935 |
| 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 | 1.700625 |
| S2 | C15 | 1.738082 |
| S2 | N11 | 1.661058 |
| S2 | O4 | 1.447349 |
| S2 | O3 | 1.440087 |
| O5 | C24 | 1.211365 |
| O6 | C29 | 1.425309 |
| O6 | C26 | 1.319419 |
| O7 | C30 | 1.425181 |
| O7 | C27 | 1.319367 |
| N8 | C15 | 1.371813 |
| N8 | C18 | 1.369327 |
| N8 | N9 | 1.324263 |
| N9 | C16 | 1.302840 |
| N10 | C18 | 1.327876 |
| N10 | C22 | 1.324925 |
| N11 | C24 | 1.369906 |
| N11 | H48 | 1.031045 |
| N12 | C25 | 1.378982 |
| N12 | C24 | 1.374779 |
| N12 | H40 | 1.011720 |
| N13 | C26 | 1.329362 |
| N13 | C25 | 1.322160 |
| N14 | C27 | 1.325521 |
| N14 | C25 | 1.319123 |
| C15 | C22 | 1.381810 |
| C16 | C17 | 1.495156 |
| C16 | C20 | 1.423184 |
| C17 | C19 | 1.530834 |
| C17 | H31 | 1.093175 |
| C17 | H32 | 1.091219 |
| C18 | C21 | 1.403971 |
| C19 | C23 | 1.519726 |
| C19 | H33 | 1.093608 |
| C19 | H34 | 1.093057 |
| C20 | C21 | 1.357670 |
| C20 | H35 | 1.081212 |
| C21 | H36 | 1.080583 |
| C23 | H39 | 1.091677 |
| C23 | H37 | 1.091555 |
| C23 | H38 | 1.090628 |
| C26 | C28 | 1.384065 |
| C27 | C28 | 1.390582 |
| C28 | H41 | 1.080324 |
| C29 | H44 | 1.090908 |
| C29 | H43 | 1.090576 |
| C29 | H42 | 1.086630 |
| C30 | H47 | 1.090138 |
| C30 | H45 | 1.090048 |
| C30 | H46 | 1.086791 |
Solvation input
| CPCM Dielectric | -0.04171539Eh |
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 | -2238.49994075 | Eh |
| Nuclear Repulsion | 3449.20002975 | Eh |
| Electronic Energy | -5687.69997051 | Eh |
| One Electron Energy | -9931.22843626 | Eh |
| Two Electron Energy | 4243.52846575 | Eh |
| Potential Energy | -4469.94071941 | Eh |
| Kinetic Energy | 2231.44077866 | Eh |
| Virial Ratio | 2.00316350 | |
| Dispersion correction | -0.026052071 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.83759 | 1.28618 | 0.44859 |
| y | 23.02554 | -21.62941 | 1.39613 |
| z | -12.66041 | 14.35764 | 1.69723 |
| μ [Debye] | 5.70123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49994075 | Eh |
| Final Single Point Energy | -2238.52599283 | |
| CPCM Dielectric | -0.04171539 | Eh |
| Nuclear Repulsion | 3449.20002975 | Eh |
| Dispersion correction | -0.026052071 | Eh |
Report data
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