GENERAL INFO
| Title: | 3f_S0_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479892 |
| 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 | H33 | 1.091478 |
| C1 | H32 | 1.091601 |
| C1 | C2 | 1.499964 |
| C1 | H31 | 1.089437 |
| C2 | N30 | 1.331413 |
| C2 | C3 | 1.390687 |
| C3 | C4 | 1.381844 |
| C3 | H34 | 1.082760 |
| C4 | H35 | 1.085291 |
| C4 | C5 | 1.387389 |
| C5 | C6 | 1.508196 |
| C5 | C29 | 1.388837 |
| C6 | C22 | 1.506141 |
| C6 | C7 | 1.575752 |
| C6 | H36 | 1.089177 |
| C7 | H37 | 1.093054 |
| C7 | H38 | 1.090199 |
| C7 | C8 | 1.505109 |
| C8 | H39 | 1.085993 |
| C8 | C9 | 1.327342 |
| C9 | C10 | 1.498177 |
| C9 | H40 | 1.087143 |
| C10 | H42 | 1.089557 |
| C10 | C11 | 1.544347 |
| C10 | H41 | 1.090568 |
| C11 | C16 | 1.530868 |
| C11 | C20 | 1.568529 |
| C11 | C12 | 1.542504 |
| C12 | O13 | 1.329069 |
| C12 | O15 | 1.200453 |
| O13 | C14 | 1.429582 |
| C14 | H44 | 1.089785 |
| C14 | H43 | 1.086180 |
| C14 | H45 | 1.089423 |
| C16 | O19 | 1.201553 |
| C16 | O17 | 1.332396 |
| O17 | C18 | 1.430558 |
| C18 | H46 | 1.089497 |
| C18 | H48 | 1.086102 |
| C18 | H47 | 1.089433 |
| C20 | C21 | 1.504566 |
| C20 | H49 | 1.090787 |
| C20 | C29 | 1.509356 |
| C21 | H50 | 1.081909 |
| C21 | C22 | 1.327468 |
| C22 | C23 | 1.488785 |
| C23 | C24 | 1.400685 |
| C23 | C28 | 1.396200 |
| C24 | C25 | 1.388644 |
| C24 | C51 | 1.511794 |
| C25 | C26 | 1.381785 |
| C25 | H52 | 1.081210 |
| C26 | C53 | 1.503915 |
| C26 | C27 | 1.385829 |
| C27 | C28 | 1.380785 |
| C27 | H54 | 1.082953 |
| C28 | H55 | 1.082134 |
| C29 | N30 | 1.329799 |
| C51 | F60 | 1.336747 |
| C51 | F61 | 1.350336 |
| C51 | F58 | 1.340872 |
| C53 | F56 | 1.345230 |
| C53 | F57 | 1.338965 |
| C53 | F59 | 1.342629 |
Solvation input
| CPCM Dielectric | -0.01473167411866Eh |
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 | -1997.56574756349232 | Eh |
| Nuclear Repulsion | 4579.01465145183920 | Eh |
| Electronic Energy | -6576.56559626276430 | Eh |
| One Electron Energy | -11856.01163815145992 | Eh |
| Two Electron Energy | 5279.44604188869562 | Eh |
| Potential Energy | -3987.53720783043536 | Eh |
| Kinetic Energy | 1989.97146026694281 | Eh |
| Virial Ratio | 2.00381627950359 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.825205178 | -58.834125254 | 0.991079924 |
| y | 28.498517124 | -28.317529144 | 0.180987980 |
| z | -24.514502835 | 23.591289161 | -0.923213674 |
| μ [Debye] | 3.473364458 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1997.56574756 | Eh |
| Dispersion correction | -0.04085574 | Eh |
| Final Single Point Energy | -1997.73515243 | Eh |
| CPCM Dielectric | -0.01473167 | Eh |
| Nuclear Repulsion | 4579.01465145 | Eh |
| Zero point vibrational energy | 0.46422707 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -1997.23595788 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0562255 | Eh |
| Rotational entropy | 0.01787947 | Eh |
| Translational entropy | 0.02125826 | Eh |
| Final entropy | 0.09536323 | Eh |
| Final Gibbs free energy | -1997.33132111 | Eh |
Report data
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