GENERAL INFO
| Title: | pyrazosulfuron_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426543 |
| 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 | 1.762626 |
| S1 | N10 | 1.652154 |
| S1 | O2 | 1.444374 |
| S1 | O3 | 1.443613 |
| O4 | C21 | 1.439151 |
| O4 | C19 | 1.321822 |
| O5 | C19 | 1.205922 |
| O6 | C20 | 1.212432 |
| O7 | C27 | 1.424860 |
| O7 | C24 | 1.320014 |
| O8 | C28 | 1.426181 |
| O8 | C25 | 1.318987 |
| N9 | C18 | 1.452272 |
| N9 | C15 | 1.345803 |
| N9 | N11 | 1.324022 |
| N10 | C20 | 1.370053 |
| N10 | H30 | 1.030515 |
| N11 | C17 | 1.316492 |
| N12 | C22 | 1.379452 |
| N12 | C20 | 1.372115 |
| N12 | H46 | 1.011811 |
| N13 | C24 | 1.325512 |
| N13 | C22 | 1.319333 |
| N14 | C25 | 1.329985 |
| N14 | C22 | 1.321651 |
| C15 | C16 | 1.387376 |
| C16 | C19 | 1.466294 |
| C16 | C17 | 1.398778 |
| C17 | H29 | 1.078572 |
| C18 | H32 | 1.086744 |
| C18 | H31 | 1.084660 |
| C18 | H33 | 1.084647 |
| C21 | C23 | 1.511102 |
| C21 | H34 | 1.091030 |
| C21 | H35 | 1.088725 |
| C23 | H38 | 1.091087 |
| C23 | H37 | 1.090327 |
| C23 | H36 | 1.089599 |
| C24 | C26 | 1.390090 |
| C25 | C26 | 1.385099 |
| C26 | H39 | 1.080389 |
| C27 | H41 | 1.090225 |
| C27 | H40 | 1.090190 |
| C27 | H42 | 1.086912 |
| C28 | H44 | 1.090732 |
| C28 | H45 | 1.089670 |
| C28 | H43 | 1.086956 |
Solvation input
| CPCM Dielectric | -0.03408797Eh |
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 | -1797.80309220 | Eh |
| Nuclear Repulsion | 3075.67796884 | Eh |
| Electronic Energy | -4873.48106104 | Eh |
| One Electron Energy | -8580.69226550 | Eh |
| Two Electron Energy | 3707.21120446 | Eh |
| Potential Energy | -3589.17259245 | Eh |
| Kinetic Energy | 1791.36950024 | Eh |
| Virial Ratio | 2.00359144 | |
| Dispersion correction | -0.025500828 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.72756 | 3.44118 | -1.28638 |
| y | 13.40549 | -11.23365 | 2.17184 |
| z | 4.50806 | -5.19678 | -0.68872 |
| μ [Debye] | 6.65059 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.8030922 | Eh |
| Final Single Point Energy | -1797.82859303 | |
| CPCM Dielectric | -0.03408797 | Eh |
| Nuclear Repulsion | 3075.67796884 | Eh |
| Dispersion correction | -0.025500828 | Eh |
Report data
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