GENERAL INFO
| Title: | pyrazosulfuron_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426556 |
| 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 | 1.764350 |
| S1 | N10 | 1.651981 |
| S1 | O3 | 1.444265 |
| S1 | O2 | 1.443843 |
| O4 | C21 | 1.439129 |
| O4 | C19 | 1.321888 |
| O5 | C19 | 1.206152 |
| O6 | C20 | 1.212342 |
| O7 | C27 | 1.426538 |
| O7 | C24 | 1.318920 |
| O8 | C28 | 1.425025 |
| O8 | C25 | 1.320013 |
| N9 | C18 | 1.452459 |
| N9 | C15 | 1.345537 |
| N9 | N11 | 1.324354 |
| N10 | C20 | 1.371262 |
| N10 | H30 | 1.030903 |
| N11 | C17 | 1.315947 |
| N12 | C22 | 1.379938 |
| N12 | C20 | 1.372083 |
| N12 | H46 | 1.011759 |
| N13 | C24 | 1.329869 |
| N13 | C22 | 1.321349 |
| N14 | C25 | 1.325669 |
| N14 | C22 | 1.319250 |
| C15 | C16 | 1.388383 |
| C16 | C19 | 1.465749 |
| C16 | C17 | 1.399143 |
| C17 | H29 | 1.078498 |
| C18 | H33 | 1.086500 |
| C18 | H31 | 1.084742 |
| C18 | H32 | 1.084565 |
| C21 | C23 | 1.510675 |
| C21 | H35 | 1.090949 |
| C21 | H34 | 1.088558 |
| C23 | H37 | 1.090984 |
| C23 | H38 | 1.090329 |
| C23 | H36 | 1.089668 |
| C24 | C26 | 1.385172 |
| C25 | C26 | 1.390094 |
| C26 | H39 | 1.080480 |
| C27 | H42 | 1.090899 |
| C27 | H41 | 1.089901 |
| C27 | H40 | 1.087041 |
| C28 | H44 | 1.090287 |
| C28 | H45 | 1.090210 |
| C28 | H43 | 1.086958 |
Solvation input
| CPCM Dielectric | -0.03440613Eh |
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 | -1797.80299834 | Eh |
| Nuclear Repulsion | 3090.08432334 | Eh |
| Electronic Energy | -4887.88732168 | Eh |
| One Electron Energy | -8609.47564324 | Eh |
| Two Electron Energy | 3721.58832156 | Eh |
| Potential Energy | -3589.17266915 | Eh |
| Kinetic Energy | 1791.36967081 | Eh |
| Virial Ratio | 2.00359129 | |
| Dispersion correction | -0.025735644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.55632 | 3.69638 | -1.85994 |
| y | 13.17837 | -11.98706 | 1.19130 |
| z | 6.29708 | -4.63272 | 1.66436 |
| μ [Debye] | 7.02966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80299834 | Eh |
| Final Single Point Energy | -1797.82873399 | |
| CPCM Dielectric | -0.03440613 | Eh |
| Nuclear Repulsion | 3090.08432334 | Eh |
| Dispersion correction | -0.025735644 | Eh |
Report data
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