GENERAL INFO
| Title: | Cyflumetofen_CONF403_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347542 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.335477 |
| F2 | C27 | 1.338933 |
| F3 | C27 | 1.337801 |
| O4 | C21 | 1.312831 |
| O4 | C28 | 1.438441 |
| O5 | C20 | 1.199662 |
| O6 | C21 | 1.194650 |
| O7 | C32 | 1.405555 |
| O7 | C31 | 1.401687 |
| N8 | C23 | 1.148650 |
| C9 | C11 | 1.533892 |
| C9 | C10 | 1.523620 |
| C9 | C12 | 1.527518 |
| C9 | C13 | 1.533732 |
| C10 | C17 | 1.390363 |
| C10 | C16 | 1.397456 |
| C11 | H33 | 1.091760 |
| C11 | H34 | 1.092184 |
| C11 | H35 | 1.090895 |
| C12 | H36 | 1.091633 |
| C12 | H37 | 1.091885 |
| C12 | H38 | 1.091435 |
| C13 | H39 | 1.091806 |
| C13 | H40 | 1.092327 |
| C13 | H41 | 1.091039 |
| C14 | C21 | 1.550171 |
| C14 | C15 | 1.522800 |
| C14 | C20 | 1.557827 |
| C14 | C23 | 1.459008 |
| C15 | C18 | 1.393760 |
| C15 | C19 | 1.385867 |
| C16 | C18 | 1.381551 |
| C16 | H42 | 1.082806 |
| C17 | H43 | 1.081067 |
| C17 | C19 | 1.389988 |
| C18 | H44 | 1.081761 |
| C19 | H45 | 1.082727 |
| C20 | C22 | 1.492587 |
| C22 | C24 | 1.402019 |
| C22 | C25 | 1.390678 |
| C24 | C26 | 1.387009 |
| C24 | C27 | 1.503831 |
| C25 | C29 | 1.386197 |
| C25 | H46 | 1.081082 |
| C26 | C30 | 1.387361 |
| C26 | H47 | 1.080850 |
| C28 | H48 | 1.088983 |
| C28 | H49 | 1.090483 |
| C28 | C31 | 1.507048 |
| C29 | C30 | 1.382680 |
| C29 | H50 | 1.081533 |
| C30 | H51 | 1.081654 |
| C31 | H53 | 1.098270 |
| C31 | H52 | 1.099570 |
| C32 | H54 | 1.096672 |
| C32 | H55 | 1.096646 |
| C32 | H56 | 1.089848 |
Solvation input
| CPCM Dielectric | -0.03758926Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -1584.35889461 | Eh |
| Nuclear Repulsion | 3436.92221449 | Eh |
| Electronic Energy | -5021.28110911 | Eh |
| One Electron Energy | -9005.33806279 | Eh |
| Two Electron Energy | 3984.05695368 | Eh |
| Potential Energy | -3162.25285593 | Eh |
| Kinetic Energy | 1577.89396131 | Eh |
| Virial Ratio | 2.00409719 | |
| Dispersion correction | -0.032822644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.51034 | -54.04628 | 0.46406 |
| y | 0.96418 | 0.36057 | 1.32475 |
| z | -5.94136 | 6.98801 | 1.04665 |
| μ [Debye] | 4.45055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35889461 | Eh |
| Final Single Point Energy | -1584.39171725 | |
| CPCM Dielectric | -0.03758926 | Eh |
| Nuclear Repulsion | 3436.92221449 | Eh |
| Dispersion correction | -0.032822644 | Eh |
Report data
This HTML file
