GENERAL INFO
| Title: | TS-Int-2_dash1_T1_IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479914 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H31 | 1.089576 |
| C1 | H33 | 1.091380 |
| C1 | H32 | 1.092488 |
| C1 | C2 | 1.499903 |
| C2 | N30 | 1.331153 |
| C2 | C3 | 1.393487 |
| C3 | H34 | 1.082916 |
| C3 | C4 | 1.376081 |
| C4 | C5 | 1.397569 |
| C4 | H35 | 1.084972 |
| C5 | C6 | 1.438507 |
| C5 | C29 | 1.410972 |
| C6 | C22 | 1.485534 |
| C6 | H36 | 1.080955 |
| H7 | C28 | 1.081554 |
| C8 | C39 | 1.361597 |
| C8 | H55 | 1.085628 |
| C8 | C9 | 1.502424 |
| C9 | C21 | 1.555756 |
| C9 | H40 | 1.094199 |
| C9 | C10 | 1.536229 |
| C10 | H42 | 1.088598 |
| C10 | C11 | 1.553577 |
| C10 | H41 | 1.088842 |
| C11 | C12 | 1.531097 |
| C11 | C16 | 1.534370 |
| C11 | C20 | 1.553880 |
| C12 | O15 | 1.201538 |
| C12 | O13 | 1.330691 |
| O13 | C14 | 1.425933 |
| C14 | H44 | 1.089471 |
| C14 | H43 | 1.086489 |
| C14 | H45 | 1.089799 |
| C16 | O19 | 1.202530 |
| C16 | O17 | 1.332094 |
| O17 | C18 | 1.429364 |
| C18 | H46 | 1.089657 |
| C18 | H47 | 1.089534 |
| C18 | H48 | 1.086292 |
| C20 | H49 | 1.091815 |
| C20 | C29 | 1.519681 |
| C20 | C21 | 1.544340 |
| C21 | H50 | 1.087409 |
| C21 | C22 | 1.495537 |
| C22 | C23 | 1.407539 |
| C23 | C24 | 1.424730 |
| C23 | C28 | 1.425298 |
| C24 | C25 | 1.377811 |
| C24 | H51 | 1.081437 |
| C25 | C26 | 1.392609 |
| C25 | H52 | 1.083916 |
| C26 | C27 | 1.395119 |
| C26 | H53 | 1.082872 |
| C27 | H54 | 1.083907 |
| C27 | C28 | 1.376045 |
| C29 | N30 | 1.326657 |
| H37 | C39 | 1.083990 |
| H38 | C39 | 1.085855 |
Solvation input
| CPCM Dielectric | -0.01349505590910Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.37091269662733 | Eh |
| Nuclear Repulsion | 3049.57460969540125 | Eh |
| Electronic Energy | -4372.93201790820785 | Eh |
| One Electron Energy | -7866.46173985867335 | Eh |
| Two Electron Energy | 3493.52972195046596 | Eh |
| Potential Energy | -2640.96976237761646 | Eh |
| Kinetic Energy | 1317.59884968098913 | Eh |
| Virial Ratio | 2.00438074381822 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.210833653 | -1.345893004 | -0.135059350 |
| y | 2.547996857 | -2.364490236 | 0.183506621 |
| z | -1.357422127 | 1.324434302 | -0.032987825 |
| μ [Debye] | 0.585187399 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.3709127 | Eh |
| Dispersion correction | -0.03373778 | Eh |
| Final Single Point Energy | -1323.40465048 | Eh |
| CPCM Dielectric | -0.01349506 | Eh |
| Nuclear Repulsion | 3049.5746097 | Eh |
| Zero point vibrational energy | 0.44960279 | Eh |
| <S^2> | 2.109 | (expected value: 2) |
| Total enthalpy | -1322.92857191 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03972425 | Eh |
| Rotational entropy | 0.01705542 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.07866383 | Eh |
| Final Gibbs free energy | -1323.00723574 | Eh |
Report data
This HTML file
