GENERAL INFO
| Title: | /DFT/ODV ODV_2IPA_Conformer24 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485189 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | McLachlan, Dawson |
| Formula: | C22H42NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.090170 |
| C1 | C6 | 1.515367 |
| C1 | C16 | 1.553827 |
| C1 | C3 | 1.529900 |
| C3 | N36 | 1.500379 |
| C3 | H5 | 1.087347 |
| C3 | H4 | 1.089761 |
| C6 | C8 | 1.391357 |
| C6 | C7 | 1.396925 |
| C7 | H10 | 1.082589 |
| C7 | C9 | 1.385927 |
| C8 | H12 | 1.085967 |
| C8 | C11 | 1.387728 |
| C9 | H14 | 1.083239 |
| C9 | C13 | 1.398564 |
| C11 | H15 | 1.083717 |
| C11 | C13 | 1.394980 |
| C13 | O34 | 1.345306 |
| C16 | C17 | 1.537154 |
| C16 | C18 | 1.531251 |
| C16 | O32 | 1.431744 |
| C17 | H20 | 1.092121 |
| C17 | C19 | 1.530141 |
| C17 | H21 | 1.095452 |
| C18 | H24 | 1.096618 |
| C18 | H23 | 1.090319 |
| C18 | C22 | 1.529151 |
| C19 | H27 | 1.092180 |
| C19 | H26 | 1.096104 |
| C19 | C25 | 1.528052 |
| C22 | H29 | 1.091866 |
| C22 | H28 | 1.094883 |
| C22 | C25 | 1.527966 |
| C25 | H31 | 1.092185 |
| C25 | H30 | 1.095335 |
| O32 | H33 | 0.959880 |
| O34 | H35 | 0.979577 |
| N36 | C37 | 1.483511 |
| N36 | C41 | 1.486662 |
| N36 | H45 | 1.044767 |
| C37 | H38 | 1.087971 |
| C37 | H40 | 1.089453 |
| C37 | H39 | 1.085829 |
| C41 | H44 | 1.089143 |
| C41 | H43 | 1.087970 |
| C41 | H42 | 1.087457 |
| O46 | C48 | 1.444000 |
| O46 | H47 | 0.966260 |
| C48 | C49 | 1.521040 |
| C48 | H57 | 1.093049 |
| C48 | C53 | 1.519640 |
| C49 | H51 | 1.092224 |
| C49 | H50 | 1.091857 |
| C49 | H52 | 1.091802 |
| C53 | H54 | 1.090691 |
| C53 | H55 | 1.094384 |
| C53 | H56 | 1.091381 |
| O58 | H59 | 0.961474 |
| O58 | C60 | 1.445634 |
| C60 | C61 | 1.518861 |
| C60 | H69 | 1.092978 |
| C60 | C65 | 1.520083 |
| C61 | H62 | 1.094124 |
| C61 | H63 | 1.090770 |
| C61 | H64 | 1.091488 |
| C65 | H68 | 1.091211 |
| C65 | H67 | 1.091736 |
| C65 | H66 | 1.093768 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1220.03164338685519 | Eh |
| Nuclear Repulsion | 2861.40477016763771 | Eh |
| Electronic Energy | -4081.43642029724060 | Eh |
| One Electron Energy | -7324.13473887543569 | Eh |
| Two Electron Energy | 3242.69831857819509 | Eh |
| Potential Energy | -2434.75036005683751 | Eh |
| Kinetic Energy | 1214.71871666998231 | Eh |
| Virial Ratio | 2.00437379176262 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.189494544 | 4.745789891 | -0.443704653 |
| y | -9.570393799 | 10.066198871 | 0.495805072 |
| z | 14.424382185 | -11.943305600 | 2.481076585 |
| μ [Debye] | 6.529224290 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 4941.760690703 | -5041.425682492 | -99.664991790 |
| yy | 6076.246823741 | -6155.517684322 | -79.270860581 |
| zz | 1928.995163957 | -2032.820096113 | -103.824932156 |
| xy | 3438.315166106 | -3421.329398497 | 16.985767609 |
| xz | 81.549762595 | -86.113135016 | -4.563372422 |
| yz | 1300.910164002 | -1286.986634106 | 13.923529895 |
| 1/3 trace | -94.253595 |
| Anisotropy | 45.029769 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1220.03164339 | Eh |
| Dispersion correction | -0.13952143 | Eh |
| Final Single Point Energy | -1220.17675733 | Eh |
| Nuclear Repulsion | 2861.40477017 | Eh |
| Zero point vibrational energy | 0.63149574 | Eh |
| Total enthalpy | -1219.51164997 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05413713 | Eh |
| Rotational entropy | 0.01716426 | Eh |
| Translational entropy | 0.02077894 | Eh |
| Final entropy | 0.09208033 | Eh |
| Final Gibbs free energy | -1219.6037303 | Eh |
Report data
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