GENERAL INFO
| Title: | 4_F-_at_carbon_gas_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305285 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H44FN3P |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.454262 |
| C1 | H30 | 1.095325 |
| C1 | H28 | 1.089767 |
| C1 | H29 | 1.087464 |
| N2 | C3 | 1.458448 |
| N2 | C4 | 1.410979 |
| C3 | H31 | 1.094862 |
| C3 | H32 | 1.089328 |
| C3 | H33 | 1.084396 |
| C4 | N9 | 1.484951 |
| C4 | N5 | 1.424232 |
| C4 | F8 | 1.386544 |
| N5 | C6 | 1.450411 |
| N5 | C7 | 1.450230 |
| C6 | H36 | 1.098016 |
| C6 | H35 | 1.089493 |
| C6 | H34 | 1.088042 |
| C7 | H37 | 1.098525 |
| C7 | H39 | 1.089424 |
| C7 | H38 | 1.086040 |
| N9 | C27 | 1.378630 |
| N9 | C10 | 1.377351 |
| C10 | C11 | 1.337945 |
| C10 | H40 | 1.078451 |
| C11 | C12 | 1.498268 |
| C11 | H41 | 1.081177 |
| C12 | P13 | 1.854279 |
| C12 | C26 | 1.498493 |
| C12 | H42 | 1.098173 |
| P13 | C22 | 1.815476 |
| P13 | C14 | 1.814813 |
| P13 | C18 | 1.811919 |
| C14 | C15 | 1.528297 |
| C14 | H44 | 1.093904 |
| C14 | H43 | 1.093062 |
| C15 | C16 | 1.527697 |
| C15 | H46 | 1.094135 |
| C15 | H45 | 1.093393 |
| C16 | C17 | 1.521381 |
| C16 | H48 | 1.093601 |
| C16 | H47 | 1.091568 |
| C17 | H50 | 1.091538 |
| C17 | H49 | 1.090969 |
| C17 | H51 | 1.088836 |
| C18 | C19 | 1.529619 |
| C18 | H52 | 1.094132 |
| C18 | H53 | 1.092675 |
| C19 | C20 | 1.527372 |
| C19 | H55 | 1.094680 |
| C19 | H54 | 1.093055 |
| C20 | C21 | 1.522086 |
| C20 | H57 | 1.093492 |
| C20 | H56 | 1.091633 |
| C21 | H58 | 1.091504 |
| C21 | H59 | 1.090618 |
| C21 | H60 | 1.088735 |
| C22 | C23 | 1.527305 |
| C22 | H61 | 1.094801 |
| C22 | H62 | 1.094223 |
| C23 | C24 | 1.524976 |
| C23 | H64 | 1.093959 |
| C23 | H63 | 1.091825 |
| C24 | C25 | 1.519431 |
| C24 | H65 | 1.093845 |
| C24 | H66 | 1.093682 |
| C25 | H68 | 1.091170 |
| C25 | H69 | 1.090842 |
| C25 | H67 | 1.088954 |
| C26 | C27 | 1.336676 |
| C26 | H70 | 1.081081 |
| C27 | H71 | 1.080100 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1467.33932178 | Eh |
| Nuclear Repulsion | 3047.49812316 | Eh |
| Electronic Energy | -4514.83744494 | Eh |
| One Electron Energy | -8039.02961123 | Eh |
| Two Electron Energy | 3524.19216629 | Eh |
| Potential Energy | -2925.04820891 | Eh |
| Kinetic Energy | 1457.70888713 | Eh |
| Virial Ratio | 2.00660656 | |
| Dispersion correction | -0.054227727 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.65946 | 23.76738 | -1.89208 |
| y | 0.51609 | -1.34590 | -0.82981 |
| z | 5.46604 | -5.38675 | 0.07928 |
| μ [Debye] | 5.25534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1467.33932178 | Eh |
| Final Single Point Energy | -1467.26512136 | |
| Nuclear Repulsion | 3047.49812316 | Eh |
| Zero point vibrational energy | 0.66044016 | Eh |
| Dispersion correction | -0.054227727 | Eh |
| Total enthalpy | -1466.57049926 | Eh |
| Final Gibbs free energy | -1466.66404411 | Eh |
Report data
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