GENERAL INFO
| Title: | pyrazosulfuron_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426532 |
| 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 | 1.766765 |
| S1 | N10 | 1.653552 |
| S1 | O2 | 1.443832 |
| S1 | O3 | 1.443354 |
| O4 | C21 | 1.438701 |
| O4 | C19 | 1.322515 |
| O5 | C19 | 1.205865 |
| O6 | C20 | 1.211986 |
| O7 | C27 | 1.426101 |
| O7 | C24 | 1.318971 |
| O8 | C28 | 1.424815 |
| O8 | C25 | 1.320151 |
| N9 | C18 | 1.452789 |
| N9 | C15 | 1.345429 |
| N9 | N11 | 1.324815 |
| N10 | C20 | 1.372672 |
| N10 | H30 | 1.030023 |
| N11 | C17 | 1.315566 |
| N12 | C22 | 1.380355 |
| N12 | C20 | 1.371974 |
| N12 | H46 | 1.011946 |
| N13 | C24 | 1.329424 |
| N13 | C22 | 1.321037 |
| N14 | C25 | 1.325392 |
| N14 | C22 | 1.319244 |
| C15 | C16 | 1.389003 |
| C16 | C19 | 1.464840 |
| C16 | C17 | 1.399406 |
| C17 | H29 | 1.078345 |
| C18 | H33 | 1.086393 |
| C18 | H32 | 1.085539 |
| C18 | H31 | 1.084735 |
| C21 | C23 | 1.510296 |
| C21 | H34 | 1.091084 |
| C21 | H35 | 1.088787 |
| C23 | H38 | 1.090903 |
| C23 | H37 | 1.090267 |
| C23 | H36 | 1.089102 |
| C24 | C26 | 1.385228 |
| C25 | C26 | 1.389707 |
| C26 | H39 | 1.080154 |
| C27 | H40 | 1.090433 |
| C27 | H41 | 1.089587 |
| C27 | H42 | 1.086910 |
| C28 | H43 | 1.090037 |
| C28 | H44 | 1.090007 |
| C28 | H45 | 1.086811 |
Solvation input
| CPCM Dielectric | -0.03466942Eh |
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 | -1797.80219161 | Eh |
| Nuclear Repulsion | 3105.63069008 | Eh |
| Electronic Energy | -4903.43288169 | Eh |
| One Electron Energy | -8640.47346412 | Eh |
| Two Electron Energy | 3737.04058243 | Eh |
| Potential Energy | -3589.17871066 | Eh |
| Kinetic Energy | 1791.37651905 | Eh |
| Virial Ratio | 2.00358700 | |
| Dispersion correction | -0.025976079 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.08355 | 4.20319 | -1.88036 |
| y | 13.79001 | -12.45672 | 1.33329 |
| z | -6.70350 | 4.93449 | -1.76901 |
| μ [Debye] | 7.38558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80219161 | Eh |
| Final Single Point Energy | -1797.82816769 | |
| CPCM Dielectric | -0.03466942 | Eh |
| Nuclear Repulsion | 3105.63069008 | Eh |
| Dispersion correction | -0.025976079 | Eh |
Report data
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