GENERAL INFO
| Title: | pyrazosulfuron_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426483 |
| 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 | 1.768552 |
| S1 | N10 | 1.655482 |
| S1 | O3 | 1.443322 |
| S1 | O2 | 1.443255 |
| O4 | C21 | 1.438909 |
| O4 | C19 | 1.320888 |
| O5 | C19 | 1.206747 |
| O6 | C20 | 1.211230 |
| O7 | C27 | 1.425941 |
| O7 | C24 | 1.318314 |
| O8 | C28 | 1.425064 |
| O8 | C25 | 1.319702 |
| N9 | C18 | 1.452486 |
| N9 | C15 | 1.344673 |
| N9 | N11 | 1.325060 |
| N10 | C20 | 1.375098 |
| N10 | H30 | 1.030571 |
| N11 | C17 | 1.315260 |
| N12 | C22 | 1.381070 |
| N12 | C20 | 1.372579 |
| N12 | H46 | 1.012050 |
| N13 | C24 | 1.329835 |
| N13 | C22 | 1.321026 |
| N14 | C25 | 1.325833 |
| N14 | C22 | 1.318969 |
| C15 | C16 | 1.389174 |
| C16 | C19 | 1.464908 |
| C16 | C17 | 1.399437 |
| C17 | H29 | 1.078473 |
| C18 | H31 | 1.086260 |
| C18 | H32 | 1.085799 |
| C18 | H33 | 1.084527 |
| C21 | C23 | 1.506237 |
| C21 | H35 | 1.092352 |
| C21 | H34 | 1.091838 |
| C23 | H36 | 1.090309 |
| C23 | H37 | 1.090235 |
| C23 | H38 | 1.089994 |
| C24 | C26 | 1.385471 |
| C25 | C26 | 1.390024 |
| C26 | H39 | 1.080236 |
| C27 | H42 | 1.090416 |
| C27 | H40 | 1.089966 |
| C27 | H41 | 1.086815 |
| C28 | H44 | 1.090174 |
| C28 | H43 | 1.090104 |
| C28 | H45 | 1.086926 |
Solvation input
| CPCM Dielectric | -0.03743818Eh |
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 | -1797.80127774 | Eh |
| Nuclear Repulsion | 3137.32211188 | Eh |
| Electronic Energy | -4935.12338962 | Eh |
| One Electron Energy | -8703.58955580 | Eh |
| Two Electron Energy | 3768.46616619 | Eh |
| Potential Energy | -3589.17114325 | Eh |
| Kinetic Energy | 1791.36986551 | Eh |
| Virial Ratio | 2.00359022 | |
| Dispersion correction | -0.026859826 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.34784 | 6.35031 | -1.99752 |
| y | 17.39762 | -15.07480 | 2.32282 |
| z | -2.41555 | 1.58089 | -0.83466 |
| μ [Debye] | 8.07086 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80127774 | Eh |
| Final Single Point Energy | -1797.82813756 | |
| CPCM Dielectric | -0.03743818 | Eh |
| Nuclear Repulsion | 3137.32211188 | Eh |
| Dispersion correction | -0.026859826 | Eh |
Report data
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