GENERAL INFO
| Title: | 3e_S0_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479891 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C26H24F3NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.500104 |
| C1 | H33 | 1.091497 |
| C1 | H32 | 1.091620 |
| C1 | H31 | 1.089479 |
| C2 | N30 | 1.331441 |
| C2 | C3 | 1.390531 |
| C3 | C4 | 1.382001 |
| C3 | H34 | 1.082792 |
| C4 | H35 | 1.085310 |
| C4 | C5 | 1.387308 |
| C5 | C29 | 1.388997 |
| C5 | C6 | 1.508060 |
| C6 | C22 | 1.506289 |
| C6 | C7 | 1.575644 |
| C6 | H36 | 1.089225 |
| C7 | H37 | 1.093153 |
| C7 | H38 | 1.090184 |
| C7 | C8 | 1.505025 |
| C8 | H39 | 1.085913 |
| C8 | C9 | 1.327284 |
| C9 | C10 | 1.498116 |
| C9 | H40 | 1.087140 |
| C10 | H42 | 1.089574 |
| C10 | C11 | 1.544340 |
| C10 | H41 | 1.090602 |
| C11 | C20 | 1.568560 |
| C11 | C16 | 1.530819 |
| C11 | C12 | 1.542408 |
| C12 | O13 | 1.329342 |
| C12 | O15 | 1.200581 |
| O13 | C14 | 1.429301 |
| C14 | H44 | 1.089817 |
| C14 | H43 | 1.086213 |
| C14 | H45 | 1.089455 |
| C16 | O19 | 1.201391 |
| C16 | O17 | 1.333021 |
| O17 | C18 | 1.430229 |
| C18 | H46 | 1.089537 |
| C18 | H48 | 1.086145 |
| C18 | H47 | 1.089479 |
| C20 | C29 | 1.509275 |
| C20 | H49 | 1.090798 |
| C20 | C21 | 1.505087 |
| C21 | C22 | 1.327556 |
| C21 | H50 | 1.081911 |
| C22 | C23 | 1.489784 |
| C23 | C28 | 1.395150 |
| C23 | C24 | 1.402063 |
| C24 | C25 | 1.390016 |
| C24 | C51 | 1.509797 |
| C25 | C26 | 1.383654 |
| C25 | H52 | 1.082090 |
| C26 | H53 | 1.082759 |
| C26 | C27 | 1.384433 |
| C27 | C28 | 1.384568 |
| C27 | H54 | 1.083375 |
| C28 | H55 | 1.082665 |
| C29 | N30 | 1.329952 |
| C51 | F56 | 1.338261 |
| C51 | F57 | 1.352388 |
| C51 | F58 | 1.342302 |
Solvation input
| CPCM Dielectric | -0.01315783644611Eh |
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 | -1660.57999656984953 | Eh |
| Nuclear Repulsion | 3862.79498428489478 | Eh |
| Electronic Energy | -5523.36177832735302 | Eh |
| One Electron Energy | -9959.19391862324119 | Eh |
| Two Electron Energy | 4435.83214029588817 | Eh |
| Potential Energy | -3314.40412300469870 | Eh |
| Kinetic Energy | 1653.82412643484940 | Eh |
| Virial Ratio | 2.00408499914049 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.136133249 | -30.051129337 | 0.085003912 |
| y | -0.681153087 | -0.185929278 | -0.867082366 |
| z | -16.792209322 | 16.104223709 | -0.687985613 |
| μ [Debye] | 2.821718293 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1660.57999657 | Eh |
| Dispersion correction | -0.03876767 | Eh |
| Final Single Point Energy | -1660.61899585 | Eh |
| CPCM Dielectric | -0.01315784 | Eh |
| Nuclear Repulsion | 3862.79498428 | Eh |
| Zero point vibrational energy | 0.45959649 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -1660.1281421 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04890848 | Eh |
| Rotational entropy | 0.01738758 | Eh |
| Translational entropy | 0.02106745 | Eh |
| Final entropy | 0.08736351 | Eh |
| Final Gibbs free energy | -1660.21550561 | Eh |
Report data
This HTML file
