GENERAL INFO
| Title: | isopyrazam_anti_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422352 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23F2N3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C25 | 1.359423 |
| F2 | C25 | 1.371866 |
| O3 | C21 | 1.220261 |
| N4 | C15 | 1.409003 |
| N4 | H44 | 1.007541 |
| N4 | C21 | 1.353726 |
| N5 | C24 | 1.335561 |
| N5 | C26 | 1.446318 |
| N5 | N6 | 1.324638 |
| N6 | C23 | 1.316681 |
| C7 | H27 | 1.096992 |
| C7 | C14 | 1.527008 |
| C7 | C9 | 1.547227 |
| C7 | C8 | 1.548735 |
| C8 | C10 | 1.550049 |
| C8 | H28 | 1.087763 |
| C8 | C12 | 1.505295 |
| C9 | C11 | 1.547592 |
| C9 | H29 | 1.089427 |
| C9 | C13 | 1.503525 |
| C10 | C11 | 1.546812 |
| C10 | H30 | 1.091600 |
| C10 | H31 | 1.087523 |
| C11 | H32 | 1.090590 |
| C11 | H33 | 1.091575 |
| C12 | C15 | 1.385555 |
| C12 | C13 | 1.400919 |
| C13 | C16 | 1.379716 |
| C14 | H34 | 1.094514 |
| C14 | C18 | 1.525392 |
| C14 | C17 | 1.525410 |
| C15 | C19 | 1.399835 |
| C16 | C20 | 1.394032 |
| C16 | H35 | 1.083119 |
| C17 | H36 | 1.091381 |
| C17 | H38 | 1.093109 |
| C17 | H37 | 1.091848 |
| C18 | H39 | 1.093164 |
| C18 | H40 | 1.091791 |
| C18 | H41 | 1.091220 |
| C19 | C20 | 1.384472 |
| C19 | H42 | 1.083781 |
| C20 | H43 | 1.082456 |
| C21 | C22 | 1.474988 |
| C22 | C23 | 1.415405 |
| C22 | C24 | 1.380248 |
| C23 | C25 | 1.482829 |
| C24 | H45 | 1.078076 |
| C25 | H46 | 1.089937 |
| C26 | H48 | 1.087689 |
| C26 | H49 | 1.087998 |
| C26 | H47 | 1.085169 |
Solvation input
| CPCM Dielectric | -0.02667538Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1215.30232619 | Eh |
| Nuclear Repulsion | 2409.74916384 | Eh |
| Electronic Energy | -3625.05149003 | Eh |
| One Electron Energy | -6449.02212513 | Eh |
| Two Electron Energy | 2823.97063510 | Eh |
| Potential Energy | -2425.47657099 | Eh |
| Kinetic Energy | 1210.17424480 | Eh |
| Virial Ratio | 2.00423747 | |
| Dispersion correction | -0.025142301 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.87956 | -34.50982 | -1.63026 |
| y | -13.91121 | 13.29849 | -0.61272 |
| z | 13.80745 | -13.36898 | 0.43847 |
| μ [Debye] | 4.56494 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1215.30232619 | Eh |
| Final Single Point Energy | -1215.32746849 | |
| CPCM Dielectric | -0.02667538 | Eh |
| Nuclear Repulsion | 2409.74916384 | Eh |
| Dispersion correction | -0.025142301 | Eh |
Report data
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