GENERAL INFO
| Title: | 4f_S0_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479898 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C27H23F6NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H32 | 1.091006 |
| C1 | C2 | 1.499307 |
| C1 | H31 | 1.089487 |
| C1 | H33 | 1.092568 |
| C2 | N30 | 1.336976 |
| C2 | C3 | 1.386408 |
| C3 | C4 | 1.384398 |
| C3 | H34 | 1.082649 |
| C4 | H35 | 1.084691 |
| C4 | C5 | 1.384750 |
| C5 | C6 | 1.461651 |
| C5 | C29 | 1.402671 |
| C6 | C22 | 1.330454 |
| C6 | H36 | 1.084770 |
| C7 | H37 | 1.083813 |
| C7 | H38 | 1.083448 |
| C7 | C8 | 1.324654 |
| C8 | H39 | 1.087495 |
| C8 | C9 | 1.507771 |
| C9 | C10 | 1.534222 |
| C9 | C21 | 1.556371 |
| C9 | H40 | 1.094033 |
| C10 | H42 | 1.089128 |
| C10 | H41 | 1.086450 |
| C10 | C11 | 1.554526 |
| C11 | C12 | 1.531668 |
| C11 | C20 | 1.549579 |
| C11 | C16 | 1.534316 |
| C12 | O15 | 1.201370 |
| C12 | O13 | 1.331220 |
| O13 | C14 | 1.425848 |
| C14 | H44 | 1.089727 |
| C14 | H43 | 1.086454 |
| C14 | H45 | 1.089821 |
| C16 | O19 | 1.202103 |
| C16 | O17 | 1.331557 |
| O17 | C18 | 1.429765 |
| C18 | H47 | 1.089587 |
| C18 | H46 | 1.089438 |
| C18 | H48 | 1.086246 |
| C20 | H49 | 1.092901 |
| C20 | C29 | 1.515862 |
| C20 | C21 | 1.534006 |
| C21 | C22 | 1.505362 |
| C21 | H50 | 1.092810 |
| C22 | C23 | 1.488781 |
| C23 | C28 | 1.392969 |
| C23 | C24 | 1.398209 |
| C24 | C51 | 1.511529 |
| C24 | C25 | 1.387372 |
| C25 | H52 | 1.080637 |
| C25 | C26 | 1.382802 |
| C26 | C53 | 1.504353 |
| C26 | C27 | 1.385975 |
| C27 | C28 | 1.381703 |
| C27 | H54 | 1.082890 |
| C28 | H55 | 1.082518 |
| C29 | N30 | 1.319478 |
| C51 | F57 | 1.344106 |
| C51 | F56 | 1.340705 |
| C51 | F58 | 1.340517 |
| C53 | F61 | 1.345563 |
| C53 | F59 | 1.338504 |
| C53 | F60 | 1.342323 |
Solvation input
| CPCM Dielectric | -0.01449214114323Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
| H | 1.3200 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1997.32818765704451 | Eh |
| Nuclear Repulsion | 4563.52697228935267 | Eh |
| Electronic Energy | -6560.84068920738173 | Eh |
| One Electron Energy | -11823.80687727776603 | Eh |
| Two Electron Energy | 5262.96618807038431 | Eh |
| Potential Energy | -3990.03073885725280 | Eh |
| Kinetic Energy | 1992.70255120020852 | Eh |
| Virial Ratio | 2.00232128796847 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.536716330 | -51.272747537 | 0.263968793 |
| y | 41.623979848 | -40.829031355 | 0.794948493 |
| z | -31.222218549 | 30.460843071 | -0.761375478 |
| μ [Debye] | 2.877193238 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1997.32818766 | Eh |
| Dispersion correction | -0.04056248 | Eh |
| Final Single Point Energy | -1997.73840224 | Eh |
| CPCM Dielectric | -0.01449214 | Eh |
| Nuclear Repulsion | 4563.52697229 | Eh |
| Zero point vibrational energy | 0.46270722 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -1997.2402553 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05760849 | Eh |
| Rotational entropy | 0.01787525 | Eh |
| Translational entropy | 0.02125826 | Eh |
| Final entropy | 0.096742 | Eh |
| Final Gibbs free energy | -1997.33699729 | Eh |
Report data
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