GENERAL INFO
| Title: | pyrazosulfuron_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426545 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H18N6O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.767883 |
| S1 | N10 | 1.654190 |
| S1 | O2 | 1.443311 |
| S1 | O3 | 1.443224 |
| O4 | C21 | 1.438284 |
| O4 | C19 | 1.322501 |
| O5 | C19 | 1.206158 |
| O6 | C20 | 1.211531 |
| O7 | C27 | 1.425993 |
| O7 | C24 | 1.318351 |
| O8 | C28 | 1.424997 |
| O8 | C25 | 1.319782 |
| N9 | C18 | 1.452488 |
| N9 | C15 | 1.344814 |
| N9 | N11 | 1.325006 |
| N10 | C20 | 1.373752 |
| N10 | H30 | 1.030837 |
| N11 | C17 | 1.314973 |
| N12 | C22 | 1.380744 |
| N12 | C20 | 1.372927 |
| N12 | H46 | 1.012049 |
| N13 | C24 | 1.329621 |
| N13 | C22 | 1.321199 |
| N14 | C25 | 1.325827 |
| N14 | C22 | 1.319218 |
| C15 | C16 | 1.389607 |
| C16 | C19 | 1.465302 |
| C16 | C17 | 1.399917 |
| C17 | H29 | 1.078355 |
| C18 | H32 | 1.085973 |
| C18 | H33 | 1.085830 |
| C18 | H31 | 1.084507 |
| C21 | C23 | 1.511246 |
| C21 | H35 | 1.091019 |
| C21 | H34 | 1.088549 |
| C23 | H38 | 1.090726 |
| C23 | H36 | 1.090378 |
| C23 | H37 | 1.089568 |
| C24 | C26 | 1.385399 |
| C25 | C26 | 1.390053 |
| C26 | H39 | 1.080243 |
| C27 | H40 | 1.090457 |
| C27 | H41 | 1.089909 |
| C27 | H42 | 1.086828 |
| C28 | H43 | 1.090211 |
| C28 | H44 | 1.090086 |
| C28 | H45 | 1.086899 |
Solvation input
| CPCM Dielectric | -0.03604148Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1797.80046003 | Eh |
| Nuclear Repulsion | 3151.80651134 | Eh |
| Electronic Energy | -4949.60697137 | Eh |
| One Electron Energy | -8732.67800321 | Eh |
| Two Electron Energy | 3783.07103184 | Eh |
| Potential Energy | -3589.17260309 | Eh |
| Kinetic Energy | 1791.37214306 | Eh |
| Virial Ratio | 2.00358849 | |
| Dispersion correction | -0.027931862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.02954 | 8.10398 | -1.92556 |
| y | 14.75610 | -12.49741 | 2.25868 |
| z | -2.89944 | 2.01019 | -0.88925 |
| μ [Debye] | 7.87556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80046003 | Eh |
| Final Single Point Energy | -1797.82839189 | |
| CPCM Dielectric | -0.03604148 | Eh |
| Nuclear Repulsion | 3151.80651134 | Eh |
| Dispersion correction | -0.027931862 | Eh |
Report data
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