GENERAL INFO
| Title: | pyrazosulfuron_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426482 |
| 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 | 1.764520 |
| S1 | N10 | 1.653146 |
| S1 | O2 | 1.444243 |
| S1 | O3 | 1.444156 |
| O4 | C21 | 1.438283 |
| O4 | C19 | 1.316757 |
| O5 | C19 | 1.208030 |
| O6 | C20 | 1.211975 |
| O7 | C27 | 1.424437 |
| O7 | C24 | 1.319892 |
| O8 | C28 | 1.425450 |
| O8 | C25 | 1.318699 |
| N9 | C18 | 1.453456 |
| N9 | C15 | 1.347740 |
| N9 | N11 | 1.324034 |
| N10 | C20 | 1.369453 |
| N10 | H30 | 1.029923 |
| N11 | C17 | 1.314250 |
| N12 | C22 | 1.378335 |
| N12 | C20 | 1.373123 |
| N12 | H46 | 1.011979 |
| N13 | C24 | 1.330416 |
| N13 | C22 | 1.323048 |
| N14 | C25 | 1.325646 |
| N14 | C22 | 1.318736 |
| C15 | C16 | 1.390270 |
| C16 | C19 | 1.466858 |
| C16 | C17 | 1.398805 |
| C17 | H29 | 1.078429 |
| C18 | H32 | 1.086056 |
| C18 | H31 | 1.085186 |
| C18 | H33 | 1.084624 |
| C21 | C23 | 1.509403 |
| C21 | H34 | 1.090538 |
| C21 | H35 | 1.088890 |
| C23 | H37 | 1.090522 |
| C23 | H36 | 1.089863 |
| C23 | H38 | 1.089330 |
| C24 | C26 | 1.383842 |
| C25 | C26 | 1.391115 |
| C26 | H39 | 1.080152 |
| C27 | H41 | 1.090762 |
| C27 | H40 | 1.090503 |
| C27 | H42 | 1.086652 |
| C28 | H43 | 1.090078 |
| C28 | H44 | 1.089948 |
| C28 | H45 | 1.086799 |
Solvation input
| CPCM Dielectric | -0.03757357Eh |
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 | -1797.79935137 | Eh |
| Nuclear Repulsion | 3121.25380914 | Eh |
| Electronic Energy | -4919.05316051 | Eh |
| One Electron Energy | -8670.34767708 | Eh |
| Two Electron Energy | 3751.29451658 | Eh |
| Potential Energy | -3589.17355660 | Eh |
| Kinetic Energy | 1791.37420523 | Eh |
| Virial Ratio | 2.00358671 | |
| Dispersion correction | -0.027768232 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.16116 | 8.98349 | -3.17767 |
| y | 6.55709 | -6.30645 | 0.25064 |
| z | -6.61949 | 6.27525 | -0.34424 |
| μ [Debye] | 8.14919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.79935137 | Eh |
| Final Single Point Energy | -1797.8271196 | |
| CPCM Dielectric | -0.03757357 | Eh |
| Nuclear Repulsion | 3121.25380914 | Eh |
| Dispersion correction | -0.027768232 | Eh |
Report data
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