GENERAL INFO
| Title: | Cyflumetofen_CONF601_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347500 |
| 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 | 1.337403 |
| F2 | C27 | 1.332681 |
| F3 | C27 | 1.341733 |
| O4 | C21 | 1.309877 |
| O4 | C28 | 1.436280 |
| O5 | C20 | 1.197942 |
| O6 | C21 | 1.195863 |
| O7 | C31 | 1.402363 |
| O7 | C32 | 1.406107 |
| N8 | C23 | 1.148830 |
| C9 | C10 | 1.524189 |
| C9 | C13 | 1.533685 |
| C9 | C12 | 1.534040 |
| C9 | C11 | 1.527825 |
| C10 | C17 | 1.398699 |
| C10 | C16 | 1.390245 |
| C11 | H34 | 1.091644 |
| C11 | H35 | 1.091362 |
| C11 | H33 | 1.091814 |
| C12 | H37 | 1.092198 |
| C12 | H36 | 1.091738 |
| C12 | H38 | 1.091090 |
| C13 | H39 | 1.092172 |
| C13 | H40 | 1.091845 |
| C13 | H41 | 1.090845 |
| C14 | C15 | 1.522659 |
| C14 | C21 | 1.549330 |
| C14 | C23 | 1.460034 |
| C14 | C20 | 1.551666 |
| C15 | C18 | 1.384965 |
| C15 | C19 | 1.393776 |
| C16 | H42 | 1.081175 |
| C16 | C18 | 1.390408 |
| C17 | H43 | 1.082804 |
| C17 | C19 | 1.381170 |
| C18 | H44 | 1.082595 |
| C19 | H45 | 1.082824 |
| C20 | C22 | 1.499068 |
| C22 | C25 | 1.389559 |
| C22 | C24 | 1.399369 |
| C24 | C26 | 1.386704 |
| C24 | C27 | 1.500962 |
| C25 | H46 | 1.081312 |
| C25 | C29 | 1.387410 |
| C26 | H47 | 1.080964 |
| C26 | C30 | 1.387256 |
| C28 | H49 | 1.089012 |
| C28 | C31 | 1.506890 |
| C28 | H48 | 1.090031 |
| C29 | C30 | 1.383033 |
| C29 | H50 | 1.081737 |
| C30 | H51 | 1.081569 |
| C31 | H53 | 1.098900 |
| C31 | H52 | 1.098620 |
| C32 | H56 | 1.096297 |
| C32 | H55 | 1.089603 |
| C32 | H54 | 1.096434 |
Solvation input
| CPCM Dielectric | -0.03620765Eh |
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 | -1584.35626615 | Eh |
| Nuclear Repulsion | 3438.28985971 | Eh |
| Electronic Energy | -5022.64612586 | Eh |
| One Electron Energy | -9008.14478969 | Eh |
| Two Electron Energy | 3985.49866384 | Eh |
| Potential Energy | -3162.26272840 | Eh |
| Kinetic Energy | 1577.90646225 | Eh |
| Virial Ratio | 2.00408757 | |
| Dispersion correction | -0.033121251 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.28112 | -51.72927 | 0.55185 |
| y | -14.98964 | 15.68015 | 0.69051 |
| z | 3.04585 | -1.61426 | 1.43159 |
| μ [Debye] | 4.27657 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35626615 | Eh |
| Final Single Point Energy | -1584.3893874 | |
| CPCM Dielectric | -0.03620765 | Eh |
| Nuclear Repulsion | 3438.28985971 | Eh |
| Dispersion correction | -0.033121251 | Eh |
Report data
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