GENERAL INFO
| Title: | 4b_T1_Conf2_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479896 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H31 | 1.089375 |
| C1 | H33 | 1.092223 |
| C1 | C2 | 1.496762 |
| C1 | H32 | 1.092690 |
| C2 | N30 | 1.337124 |
| C2 | C3 | 1.402799 |
| C3 | C4 | 1.366542 |
| C3 | H34 | 1.083030 |
| C4 | C5 | 1.422215 |
| C4 | H35 | 1.084280 |
| C5 | C29 | 1.431576 |
| C5 | C6 | 1.382934 |
| C6 | C22 | 1.477506 |
| C6 | H36 | 1.083233 |
| H7 | C28 | 1.082097 |
| C8 | C9 | 1.498083 |
| C8 | H55 | 1.088413 |
| C8 | C39 | 1.324658 |
| C9 | C21 | 1.578709 |
| C9 | H40 | 1.093131 |
| C9 | C10 | 1.535543 |
| C10 | H41 | 1.092429 |
| C10 | H42 | 1.088260 |
| C10 | C11 | 1.531463 |
| C11 | C20 | 1.549663 |
| C11 | C16 | 1.533803 |
| C11 | C12 | 1.528021 |
| C12 | O15 | 1.201388 |
| C12 | O13 | 1.331688 |
| O13 | C14 | 1.426684 |
| C14 | H44 | 1.089796 |
| C14 | H43 | 1.086440 |
| C14 | H45 | 1.089783 |
| C16 | O19 | 1.202399 |
| C16 | O17 | 1.331333 |
| O17 | C18 | 1.429991 |
| C18 | H46 | 1.089543 |
| C18 | H48 | 1.086172 |
| C18 | H47 | 1.089489 |
| C20 | C29 | 1.513322 |
| C20 | H49 | 1.091864 |
| C20 | C21 | 1.549850 |
| C21 | C22 | 1.490880 |
| C21 | H50 | 1.085672 |
| C22 | C23 | 1.406422 |
| C23 | C24 | 1.424215 |
| C23 | C28 | 1.424883 |
| C24 | H51 | 1.081913 |
| C24 | C25 | 1.378029 |
| C25 | C26 | 1.392536 |
| C25 | H52 | 1.083857 |
| C26 | C27 | 1.395780 |
| C26 | H53 | 1.082900 |
| C27 | C28 | 1.375522 |
| C27 | H54 | 1.083849 |
| C29 | N30 | 1.317402 |
| H37 | C39 | 1.083437 |
| H38 | C39 | 1.085586 |
Solvation input
| CPCM Dielectric | -0.01468619476967Eh |
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 | -1323.33154460703304 | Eh |
| Nuclear Repulsion | 2995.17520399490650 | Eh |
| Electronic Energy | -4318.49204132598970 | Eh |
| One Electron Energy | -7757.37011285301560 | Eh |
| Two Electron Energy | 3438.87807152702590 | Eh |
| Potential Energy | -2639.84553968775344 | Eh |
| Kinetic Energy | 1316.51399508072063 | Eh |
| Virial Ratio | 2.00517848617773 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.018937511 | -1.031691209 | -0.012753698 |
| y | -0.029974239 | 0.314362130 | 0.284387892 |
| z | -3.933789134 | 3.932042812 | -0.001746322 |
| μ [Debye] | 0.723596719 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.33154461 | Eh |
| Dispersion correction | -0.03318506 | Eh |
| Final Single Point Energy | -1323.43245845 | Eh |
| CPCM Dielectric | -0.01468619 | Eh |
| Nuclear Repulsion | 2995.17520399 | Eh |
| Zero point vibrational energy | 0.4494833 | Eh |
| <S^2> | 2.1 | (expected value: 2) |
| Total enthalpy | -1322.95434659 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04461569 | Eh |
| Rotational entropy | 0.01709345 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.0835933 | Eh |
| Final Gibbs free energy | -1323.03793989 | Eh |
Report data
This HTML file
