GENERAL INFO
| Title: | pyrazosulfuron_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426554 |
| 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 | 1.763708 |
| S1 | N10 | 1.652056 |
| S1 | O3 | 1.444008 |
| S1 | O2 | 1.443477 |
| O4 | C21 | 1.438556 |
| O4 | C19 | 1.322156 |
| O5 | C19 | 1.205784 |
| O6 | C20 | 1.212237 |
| O7 | C27 | 1.420759 |
| O7 | C24 | 1.322222 |
| O8 | C28 | 1.426936 |
| O8 | C25 | 1.317251 |
| N9 | C18 | 1.452455 |
| N9 | C15 | 1.345551 |
| N9 | N11 | 1.324196 |
| N10 | C20 | 1.370065 |
| N10 | H30 | 1.029749 |
| N11 | C17 | 1.316223 |
| N12 | C22 | 1.379914 |
| N12 | C20 | 1.372201 |
| N12 | H46 | 1.011822 |
| N13 | C24 | 1.330515 |
| N13 | C22 | 1.313518 |
| N14 | C22 | 1.326866 |
| N14 | C25 | 1.323918 |
| C15 | C16 | 1.387739 |
| C16 | C19 | 1.465682 |
| C16 | C17 | 1.398967 |
| C17 | H29 | 1.078452 |
| C18 | H32 | 1.086542 |
| C18 | H33 | 1.084804 |
| C18 | H31 | 1.084665 |
| C21 | C23 | 1.510731 |
| C21 | H35 | 1.091081 |
| C21 | H34 | 1.088596 |
| C23 | H37 | 1.090808 |
| C23 | H38 | 1.090359 |
| C23 | H36 | 1.089385 |
| C24 | C26 | 1.386890 |
| C25 | C26 | 1.391718 |
| C26 | H39 | 1.079446 |
| C27 | H40 | 1.091673 |
| C27 | H42 | 1.091662 |
| C27 | H41 | 1.086721 |
| C28 | H44 | 1.090602 |
| C28 | H43 | 1.089612 |
| C28 | H45 | 1.086789 |
Solvation input
| CPCM Dielectric | -0.03846153Eh |
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 | -1797.80210556 | Eh |
| Nuclear Repulsion | 3068.50929845 | Eh |
| Electronic Energy | -4866.31140401 | Eh |
| One Electron Energy | -8566.41033004 | Eh |
| Two Electron Energy | 3700.09892603 | Eh |
| Potential Energy | -3589.17111808 | Eh |
| Kinetic Energy | 1791.36901252 | Eh |
| Virial Ratio | 2.00359116 | |
| Dispersion correction | -0.025365034 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.42495 | 5.06980 | -2.35515 |
| y | 18.50917 | -16.02933 | 2.47983 |
| z | 2.44997 | -1.60669 | 0.84329 |
| μ [Debye] | 8.95327 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80210556 | Eh |
| Final Single Point Energy | -1797.8274706 | |
| CPCM Dielectric | -0.03846153 | Eh |
| Nuclear Repulsion | 3068.50929845 | Eh |
| Dispersion correction | -0.025365034 | Eh |
Report data
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