GENERAL INFO
| Title: | 4a-F_gas_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330942 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C28H33FO9 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H39 | 1.091724 |
| C1 | O2 | 1.417212 |
| C1 | H41 | 1.099708 |
| C1 | H40 | 1.098912 |
| O2 | C3 | 1.361069 |
| C3 | C4 | 1.401384 |
| C3 | C12 | 1.404086 |
| C4 | H42 | 1.079551 |
| C4 | C5 | 1.389768 |
| C5 | O6 | 1.368842 |
| C5 | C8 | 1.389964 |
| O6 | C7 | 1.420639 |
| C7 | H43 | 1.099152 |
| C7 | H45 | 1.098798 |
| C7 | H44 | 1.091715 |
| C8 | C9 | 1.393672 |
| C8 | H46 | 1.081692 |
| C9 | O10 | 1.359363 |
| C9 | C12 | 1.406207 |
| O10 | C11 | 1.419264 |
| C11 | H48 | 1.098391 |
| C11 | H49 | 1.092022 |
| C11 | H47 | 1.098898 |
| C12 | C13 | 1.533440 |
| C13 | C27 | 1.531014 |
| C13 | F26 | 1.434882 |
| C13 | C14 | 1.532845 |
| C14 | C15 | 1.412901 |
| C14 | C23 | 1.396688 |
| C15 | O16 | 1.358878 |
| C15 | C18 | 1.391562 |
| O16 | C17 | 1.418841 |
| C17 | H50 | 1.099218 |
| C17 | H52 | 1.091614 |
| C17 | H51 | 1.098494 |
| C18 | H53 | 1.081800 |
| C18 | C19 | 1.393038 |
| C19 | C22 | 1.387440 |
| C19 | O20 | 1.368641 |
| O20 | C21 | 1.420721 |
| C21 | H54 | 1.098825 |
| C21 | H55 | 1.099044 |
| C21 | H56 | 1.091706 |
| C22 | C23 | 1.402641 |
| C22 | H57 | 1.080375 |
| C23 | O24 | 1.362574 |
| O24 | C25 | 1.420140 |
| C25 | H59 | 1.098290 |
| C25 | H58 | 1.099403 |
| C25 | H60 | 1.092829 |
| C27 | C36 | 1.396686 |
| C27 | C28 | 1.412828 |
| C28 | O29 | 1.358336 |
| C28 | C31 | 1.391167 |
| O29 | C30 | 1.418769 |
| C30 | H61 | 1.099029 |
| C30 | H63 | 1.098536 |
| C30 | H62 | 1.091606 |
| C31 | H64 | 1.081707 |
| C31 | C32 | 1.392752 |
| C32 | O33 | 1.368405 |
| C32 | C35 | 1.387607 |
| O33 | C34 | 1.420703 |
| C34 | H65 | 1.091700 |
| C34 | H66 | 1.098803 |
| C34 | H67 | 1.099085 |
| C35 | H68 | 1.080136 |
| C35 | C36 | 1.402586 |
| C36 | O37 | 1.362456 |
| O37 | C38 | 1.419750 |
| C38 | H70 | 1.098310 |
| C38 | H71 | 1.092743 |
| C38 | H69 | 1.099390 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1863.24642500 | Eh |
| Nuclear Repulsion | 4868.17491954 | Eh |
| Electronic Energy | -6731.42134454 | Eh |
| One Electron Energy | -12243.93454136 | Eh |
| Two Electron Energy | 5512.51319682 | Eh |
| Potential Energy | -3718.46898502 | Eh |
| Kinetic Energy | 1855.22256002 | Eh |
| Virial Ratio | 2.00432501 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.10786 | 0.83629 | -0.27158 |
| y | 4.12533 | -3.65229 | 0.47305 |
| z | -8.88369 | 8.03347 | -0.85022 |
| μ [Debye] | 2.56759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1863.246425 | Eh |
| Final Single Point Energy | -1863.23670453 | |
| Nuclear Repulsion | 4868.17491954 | Eh |
Report data
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