GENERAL INFO
| Title: | Cyflumetofen_CONF608_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347498 |
| 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 | 1.337939 |
| F2 | C27 | 1.335729 |
| F3 | C27 | 1.340902 |
| O4 | C21 | 1.311542 |
| O4 | C28 | 1.438585 |
| O5 | C20 | 1.196704 |
| O6 | C21 | 1.198009 |
| O7 | C31 | 1.402362 |
| O7 | C32 | 1.406720 |
| N8 | C23 | 1.148257 |
| C9 | C11 | 1.533320 |
| C9 | C13 | 1.527455 |
| C9 | C12 | 1.534047 |
| C9 | C10 | 1.522908 |
| C10 | C16 | 1.389686 |
| C10 | C17 | 1.397813 |
| C11 | H34 | 1.090954 |
| C11 | H35 | 1.092160 |
| C11 | H33 | 1.091740 |
| C12 | H38 | 1.091165 |
| C12 | H36 | 1.092212 |
| C12 | H37 | 1.091919 |
| C13 | H39 | 1.091741 |
| C13 | H40 | 1.091357 |
| C13 | H41 | 1.091779 |
| C14 | C20 | 1.564210 |
| C14 | C23 | 1.460129 |
| C14 | C21 | 1.545855 |
| C14 | C15 | 1.521144 |
| C15 | C18 | 1.385047 |
| C15 | C19 | 1.394385 |
| C16 | H42 | 1.081077 |
| C16 | C18 | 1.389417 |
| C17 | C19 | 1.381299 |
| C17 | H43 | 1.082810 |
| C18 | H44 | 1.082639 |
| C19 | H45 | 1.083117 |
| C20 | C22 | 1.497452 |
| C22 | C24 | 1.393331 |
| C22 | C25 | 1.392017 |
| C24 | C27 | 1.497883 |
| C24 | C26 | 1.390505 |
| C25 | C29 | 1.384701 |
| C25 | H46 | 1.081292 |
| C26 | C30 | 1.383824 |
| C26 | H47 | 1.082815 |
| C28 | C31 | 1.508093 |
| C28 | H49 | 1.090226 |
| C28 | H48 | 1.088572 |
| C29 | C30 | 1.386131 |
| C29 | H50 | 1.081819 |
| C30 | H51 | 1.081587 |
| C31 | H53 | 1.098571 |
| C31 | H52 | 1.098864 |
| C32 | H55 | 1.096112 |
| C32 | H56 | 1.089579 |
| C32 | H54 | 1.096126 |
Solvation input
| CPCM Dielectric | -0.03729855Eh |
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 | -1584.35455420 | Eh |
| Nuclear Repulsion | 3513.20723964 | Eh |
| Electronic Energy | -5097.56179384 | Eh |
| One Electron Energy | -9157.72719371 | Eh |
| Two Electron Energy | 4060.16539988 | Eh |
| Potential Energy | -3162.26325058 | Eh |
| Kinetic Energy | 1577.90869638 | Eh |
| Virial Ratio | 2.00408506 | |
| Dispersion correction | -0.035172552 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.61631 | -28.55174 | 2.06457 |
| y | -6.94137 | 8.12571 | 1.18434 |
| z | -26.28983 | 23.63940 | -2.65043 |
| μ [Debye] | 9.05462 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3545542 | Eh |
| Final Single Point Energy | -1584.38972675 | |
| CPCM Dielectric | -0.03729855 | Eh |
| Nuclear Repulsion | 3513.20723964 | Eh |
| Dispersion correction | -0.035172552 | Eh |
Report data
This HTML file
