GENERAL INFO
| Title: | pyrazosulfuron_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426504 |
| 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 | 1.764298 |
| S1 | N10 | 1.652982 |
| S1 | O3 | 1.444976 |
| S1 | O2 | 1.443878 |
| O4 | C21 | 1.438120 |
| O4 | C19 | 1.317809 |
| O5 | C19 | 1.207424 |
| O6 | C20 | 1.212050 |
| O7 | C27 | 1.424041 |
| O7 | C24 | 1.320558 |
| O8 | C28 | 1.425322 |
| O8 | C25 | 1.318680 |
| N9 | C18 | 1.452701 |
| N9 | C15 | 1.347526 |
| N9 | N11 | 1.323611 |
| N10 | C20 | 1.368782 |
| N10 | H30 | 1.029845 |
| N11 | C17 | 1.314788 |
| N12 | C22 | 1.378783 |
| N12 | C20 | 1.372881 |
| N12 | H46 | 1.011904 |
| N13 | C24 | 1.330293 |
| N13 | C22 | 1.322816 |
| N14 | C25 | 1.325354 |
| N14 | C22 | 1.318904 |
| C15 | C16 | 1.389233 |
| C16 | C19 | 1.466645 |
| C16 | C17 | 1.398399 |
| C17 | H29 | 1.078432 |
| C18 | H33 | 1.086476 |
| C18 | H32 | 1.084776 |
| C18 | H31 | 1.084735 |
| C21 | C23 | 1.509810 |
| C21 | H34 | 1.090712 |
| C21 | H35 | 1.088514 |
| C23 | H38 | 1.090785 |
| C23 | H37 | 1.090636 |
| C23 | H36 | 1.089469 |
| C24 | C26 | 1.383387 |
| C25 | C26 | 1.390930 |
| C26 | H39 | 1.080173 |
| C27 | H41 | 1.091127 |
| C27 | H42 | 1.090477 |
| C27 | H40 | 1.086592 |
| C28 | H44 | 1.089972 |
| C28 | H45 | 1.089964 |
| C28 | H43 | 1.086764 |
Solvation input
| CPCM Dielectric | -0.03691262Eh |
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 | -1797.79991363 | Eh |
| Nuclear Repulsion | 3126.22784485 | Eh |
| Electronic Energy | -4924.02775849 | Eh |
| One Electron Energy | -8680.21426551 | Eh |
| Two Electron Energy | 3756.18650702 | Eh |
| Potential Energy | -3589.17902189 | Eh |
| Kinetic Energy | 1791.37910825 | Eh |
| Virial Ratio | 2.00358428 | |
| Dispersion correction | -0.027991403 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.98033 | 6.74676 | -3.23357 |
| y | 9.52343 | -9.33411 | 0.18932 |
| z | 1.22716 | -1.10909 | 0.11807 |
| μ [Debye] | 8.23863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.79991363 | Eh |
| Final Single Point Energy | -1797.82790504 | |
| CPCM Dielectric | -0.03691262 | Eh |
| Nuclear Repulsion | 3126.22784485 | Eh |
| Dispersion correction | -0.027991403 | Eh |
Report data
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