GENERAL INFO
| Title: | Cyflumetofen_CONF754_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347478 |
| 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 | 1.330600 |
| F2 | C27 | 1.347423 |
| F3 | C27 | 1.336930 |
| O4 | C21 | 1.314199 |
| O4 | C28 | 1.438133 |
| O5 | C20 | 1.196128 |
| O6 | C21 | 1.195131 |
| O7 | C32 | 1.406220 |
| O7 | C31 | 1.403184 |
| N8 | C23 | 1.148571 |
| C9 | C10 | 1.523069 |
| C9 | C12 | 1.533338 |
| C9 | C11 | 1.534294 |
| C9 | C13 | 1.527608 |
| C10 | C16 | 1.397217 |
| C10 | C17 | 1.389878 |
| C11 | H34 | 1.092227 |
| C11 | H33 | 1.091027 |
| C11 | H35 | 1.092123 |
| C12 | H37 | 1.091011 |
| C12 | H38 | 1.092166 |
| C12 | H36 | 1.091800 |
| C13 | H39 | 1.091780 |
| C13 | H40 | 1.091769 |
| C13 | H41 | 1.091367 |
| C14 | C23 | 1.460717 |
| C14 | C21 | 1.543602 |
| C14 | C20 | 1.549949 |
| C14 | C15 | 1.538701 |
| C15 | C18 | 1.393720 |
| C15 | C19 | 1.385555 |
| C16 | H42 | 1.082926 |
| C16 | C18 | 1.381738 |
| C17 | C19 | 1.390041 |
| C17 | H43 | 1.081146 |
| C18 | H44 | 1.080967 |
| C19 | H45 | 1.082129 |
| C20 | C22 | 1.498042 |
| C22 | C24 | 1.395035 |
| C22 | C25 | 1.388012 |
| C24 | C26 | 1.386617 |
| C24 | C27 | 1.497881 |
| C25 | C29 | 1.387184 |
| C25 | H46 | 1.082779 |
| C26 | C30 | 1.387341 |
| C26 | H47 | 1.081439 |
| C28 | H48 | 1.090172 |
| C28 | H49 | 1.088687 |
| C28 | C31 | 1.507444 |
| C29 | C30 | 1.384752 |
| C29 | H50 | 1.081712 |
| C30 | H51 | 1.081540 |
| C31 | H53 | 1.098889 |
| C31 | H52 | 1.098556 |
| C32 | H54 | 1.096700 |
| C32 | H56 | 1.096431 |
| C32 | H55 | 1.089315 |
Solvation input
| CPCM Dielectric | -0.03958966Eh |
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 | -1584.35504731 | Eh |
| Nuclear Repulsion | 3456.06457242 | Eh |
| Electronic Energy | -5040.41961973 | Eh |
| One Electron Energy | -9043.55015239 | Eh |
| Two Electron Energy | 4003.13053266 | Eh |
| Potential Energy | -3162.26356099 | Eh |
| Kinetic Energy | 1577.90851367 | Eh |
| Virial Ratio | 2.00408549 | |
| Dispersion correction | -0.034878139 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 69.32413 | -66.98675 | 2.33738 |
| y | -22.94766 | 21.16829 | -1.77936 |
| z | -8.12207 | 9.09480 | 0.97273 |
| μ [Debye] | 7.86549 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35504731 | Eh |
| Final Single Point Energy | -1584.38992545 | |
| CPCM Dielectric | -0.03958966 | Eh |
| Nuclear Repulsion | 3456.06457242 | Eh |
| Dispersion correction | -0.034878139 | Eh |
Report data
This HTML file
