GENERAL INFO
| Title: | 3b_S0_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479889 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H33 | 1.091517 |
| C1 | H32 | 1.091612 |
| C1 | H31 | 1.089515 |
| C1 | C2 | 1.500144 |
| C2 | N30 | 1.331329 |
| C2 | C3 | 1.390560 |
| C3 | H34 | 1.082834 |
| C3 | C4 | 1.382051 |
| C4 | H35 | 1.085442 |
| C4 | C5 | 1.387569 |
| C5 | C6 | 1.508004 |
| C5 | C29 | 1.389476 |
| C6 | H36 | 1.091823 |
| C6 | C22 | 1.504929 |
| C6 | C7 | 1.575935 |
| C7 | H37 | 1.093038 |
| C7 | H38 | 1.090087 |
| C7 | C8 | 1.505455 |
| C8 | C9 | 1.327432 |
| C8 | H39 | 1.085854 |
| C9 | H40 | 1.087053 |
| C9 | C10 | 1.498644 |
| C10 | H41 | 1.090625 |
| C10 | H42 | 1.089664 |
| C10 | C11 | 1.544984 |
| C11 | C20 | 1.570223 |
| C11 | C16 | 1.531062 |
| C11 | C12 | 1.542113 |
| C12 | O15 | 1.200730 |
| C12 | O13 | 1.329529 |
| O13 | C14 | 1.429184 |
| C14 | H44 | 1.089837 |
| C14 | H43 | 1.086228 |
| C14 | H45 | 1.089474 |
| C16 | O19 | 1.201361 |
| C16 | O17 | 1.333179 |
| O17 | C18 | 1.430206 |
| C18 | H46 | 1.089557 |
| C18 | H48 | 1.086150 |
| C18 | H47 | 1.089473 |
| C20 | H49 | 1.090662 |
| C20 | C21 | 1.504255 |
| C20 | C29 | 1.508703 |
| C21 | C22 | 1.329214 |
| C21 | H50 | 1.081719 |
| C22 | C23 | 1.484307 |
| C23 | C28 | 1.395110 |
| C23 | C24 | 1.394863 |
| C24 | C25 | 1.386135 |
| C24 | H51 | 1.083962 |
| C25 | C26 | 1.387577 |
| C25 | H52 | 1.083689 |
| C26 | C27 | 1.387217 |
| C26 | H53 | 1.083496 |
| C27 | C28 | 1.386197 |
| C27 | H54 | 1.083700 |
| C28 | H55 | 1.083834 |
| C29 | N30 | 1.330218 |
Solvation input
| CPCM Dielectric | -0.01324710974210Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.47121403153778 | Eh |
| Nuclear Repulsion | 3056.35560158447834 | Eh |
| Electronic Energy | -4379.81353807515188 | Eh |
| One Electron Energy | -7880.15008457799377 | Eh |
| Two Electron Energy | 3500.33654650284188 | Eh |
| Potential Energy | -2641.23405230238632 | Eh |
| Kinetic Energy | 1317.76283827084853 | Eh |
| Virial Ratio | 2.00433186882716 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.089416168 | -0.425259400 | -0.335843232 |
| y | 1.794960284 | -1.685207287 | 0.109752997 |
| z | -3.388739056 | 3.015269588 | -0.373469468 |
| μ [Debye] | 1.306780451 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.47121403 | Eh |
| Dispersion correction | -0.03490237 | Eh |
| Final Single Point Energy | -1323.50614249 | Eh |
| CPCM Dielectric | -0.01324711 | Eh |
| Nuclear Repulsion | 3056.35560158 | Eh |
| Zero point vibrational energy | 0.4546928 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -1323.02372625 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04235966 | Eh |
| Rotational entropy | 0.01703651 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.08024304 | Eh |
| Final Gibbs free energy | -1323.10396929 | Eh |
Report data
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