GENERAL INFO
| Title: | /BIH/1e- BIH+ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478829 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C15H16N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.404861 |
| C1 | C2 | 1.383782 |
| C1 | H10 | 1.087751 |
| C2 | H4 | 1.089235 |
| C2 | C5 | 1.420367 |
| C3 | C6 | 1.435241 |
| C3 | N11 | 1.342205 |
| C5 | H7 | 1.089223 |
| C5 | C8 | 1.383944 |
| C6 | N12 | 1.342889 |
| C6 | C8 | 1.404482 |
| C8 | H9 | 1.087772 |
| N11 | C17 | 1.440371 |
| N11 | C21 | 1.452268 |
| N12 | C21 | 1.452018 |
| N12 | C13 | 1.440382 |
| C13 | H15 | 1.099486 |
| C13 | H14 | 1.094542 |
| C13 | H16 | 1.095928 |
| C17 | H20 | 1.099190 |
| C17 | H19 | 1.094157 |
| C17 | H18 | 1.096176 |
| C21 | C23 | 1.514892 |
| C21 | H22 | 1.105568 |
| C23 | C24 | 1.395130 |
| C23 | C25 | 1.399656 |
| C24 | C26 | 1.396780 |
| C24 | H29 | 1.090527 |
| C25 | H30 | 1.091043 |
| C25 | C27 | 1.392709 |
| C26 | C28 | 1.394758 |
| C26 | H31 | 1.089846 |
| C27 | H32 | 1.089871 |
| C27 | C28 | 1.398707 |
| C28 | H33 | 1.090094 |
Solvation input
| CPCM Dielectric | -0.07435536799990Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -689.36539451065141 | Eh |
| Nuclear Repulsion | 1127.86252646792445 | Eh |
| Electronic Energy | -1817.15356256445534 | Eh |
| One Electron Energy | -3152.68565944028978 | Eh |
| Two Electron Energy | 1335.53209687583444 | Eh |
| Potential Energy | -1379.94887649034331 | Eh |
| Kinetic Energy | 690.58348197969190 | Eh |
| Virial Ratio | 1.99823614740169 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.736568745 | 2.303219646 | 0.566650902 |
| y | 1.898246522 | -1.635456015 | 0.262790507 |
| z | 0.390552066 | -1.426647151 | -1.036095085 |
| μ [Debye] | 3.075097769 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -689.36539451 | Eh |
| Dispersion correction | -0.03719483 | Eh |
| Final Single Point Energy | -689.58907441 | Eh |
| CPCM Dielectric | -0.07435537 | Eh |
| Nuclear Repulsion | 1127.86252647 | Eh |
| Zero point vibrational energy | 0.28112701 | Eh |
| <S^2> | 0.759 | (expected value: 0.75) |
| Total enthalpy | -689.29208033 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.02125259 | Eh |
| Rotational entropy | 0.01545241 | Eh |
| Translational entropy | 0.02001537 | Eh |
| Final entropy | 0.05737483 | Eh |
| Final Gibbs free energy | -689.34945516 | Eh |
Report data
This HTML file
