GENERAL INFO
| Title: | fluoxastrobin_Z_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/231378 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H16ClFN4O5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C26 | 1.724412 |
| F2 | C23 | 1.330884 |
| O3 | C17 | 1.426305 |
| O3 | C15 | 1.332519 |
| O4 | C13 | 1.374480 |
| O4 | C22 | 1.330901 |
| O5 | C19 | 1.419145 |
| O5 | N8 | 1.367882 |
| O6 | C25 | 1.373507 |
| O6 | C24 | 1.335240 |
| O7 | C32 | 1.419270 |
| O7 | N9 | 1.344707 |
| N8 | C15 | 1.275099 |
| N9 | C14 | 1.274552 |
| N10 | C28 | 1.319676 |
| N10 | C22 | 1.318414 |
| N11 | C28 | 1.321533 |
| N11 | C24 | 1.316715 |
| C12 | C14 | 1.480343 |
| C12 | C13 | 1.393848 |
| C12 | C16 | 1.393566 |
| C13 | C18 | 1.384960 |
| C14 | C15 | 1.475351 |
| C16 | C20 | 1.384546 |
| C16 | H33 | 1.081528 |
| C17 | C19 | 1.503480 |
| C17 | H35 | 1.093043 |
| C17 | H34 | 1.088573 |
| C18 | C21 | 1.384736 |
| C18 | H36 | 1.082537 |
| C19 | H38 | 1.095753 |
| C19 | H37 | 1.089592 |
| C20 | C21 | 1.387168 |
| C20 | H39 | 1.081658 |
| C21 | H40 | 1.081924 |
| C22 | C23 | 1.382451 |
| C23 | C24 | 1.383493 |
| C25 | C26 | 1.386493 |
| C25 | C27 | 1.382561 |
| C26 | C29 | 1.385868 |
| C27 | C30 | 1.385950 |
| C27 | H41 | 1.081826 |
| C28 | H44 | 1.082643 |
| C29 | C31 | 1.385496 |
| C29 | H42 | 1.081037 |
| C30 | C31 | 1.387125 |
| C30 | H43 | 1.081001 |
| C31 | H45 | 1.081631 |
| C32 | H47 | 1.092034 |
| C32 | H48 | 1.091021 |
| C32 | H46 | 1.087914 |
Solvation input
| CPCM Dielectric | -0.03928448Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1965.04782384 | Eh |
| Nuclear Repulsion | 3519.70905122 | Eh |
| Electronic Energy | -5484.75687507 | Eh |
| One Electron Energy | -9695.96353982 | Eh |
| Two Electron Energy | 4211.20666476 | Eh |
| Potential Energy | -3923.57689254 | Eh |
| Kinetic Energy | 1958.52906870 | Eh |
| Virial Ratio | 2.00332839 | |
| Dispersion correction | -0.027561266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.58791 | 9.20256 | 1.61464 |
| y | 12.60518 | -11.52010 | 1.08509 |
| z | -3.83284 | 3.55074 | -0.28210 |
| μ [Debye] | 4.99647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1965.04782384 | Eh |
| CPCM Dielectric | -0.03928448 | Eh |
| Nuclear Repulsion | 3519.70905122 | Eh |
| Dispersion correction | -0.027561266 | Eh |
Report data
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