GENERAL INFO
| Title: | /BIH/1e- BI |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478828 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C15H15N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.392036 |
| C1 | C2 | 1.405724 |
| C1 | H10 | 1.088819 |
| C2 | H4 | 1.090028 |
| C2 | C5 | 1.395977 |
| C3 | C6 | 1.409573 |
| C3 | N11 | 1.377979 |
| C5 | C8 | 1.405749 |
| C5 | H7 | 1.090072 |
| C6 | C8 | 1.391964 |
| C6 | N12 | 1.377736 |
| C8 | H9 | 1.088841 |
| N11 | C17 | 1.442538 |
| N11 | C21 | 1.391108 |
| N12 | C13 | 1.442366 |
| N12 | C21 | 1.391066 |
| C13 | H15 | 1.097027 |
| C13 | H14 | 1.099042 |
| C13 | H16 | 1.094900 |
| C17 | H18 | 1.094994 |
| C17 | H20 | 1.096832 |
| C17 | H19 | 1.098997 |
| C21 | C22 | 1.416895 |
| C22 | C24 | 1.432625 |
| C22 | C23 | 1.432593 |
| C23 | H28 | 1.088601 |
| C23 | C25 | 1.385816 |
| C24 | H29 | 1.088710 |
| C24 | C26 | 1.385801 |
| C25 | C27 | 1.405252 |
| C25 | H30 | 1.091439 |
| C26 | C27 | 1.405203 |
| C26 | H31 | 1.091400 |
| C27 | H32 | 1.089547 |
Solvation input
| CPCM Dielectric | -0.01837768694336Eh |
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 | -688.91773017287005 | Eh |
| Nuclear Repulsion | 1106.53442521429270 | Eh |
| Electronic Energy | -1795.43375753722239 | Eh |
| One Electron Energy | -3128.63718970271475 | Eh |
| Two Electron Energy | 1333.20343216549236 | Eh |
| Potential Energy | -1378.79751845496912 | Eh |
| Kinetic Energy | 689.87978828209907 | Eh |
| Virial Ratio | 1.99860546993031 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.290082664 | 1.793752693 | 0.503670029 |
| y | 0.792052598 | -1.093127821 | -0.301075223 |
| z | 1.069986311 | -1.496476824 | -0.426490513 |
| μ [Debye] | 1.843853180 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -688.91773017 | Eh |
| Dispersion correction | -0.03756189 | Eh |
| Final Single Point Energy | -689.13093277 | Eh |
| CPCM Dielectric | -0.01837769 | Eh |
| Nuclear Repulsion | 1106.53442521 | Eh |
| Zero point vibrational energy | 0.2682815 | Eh |
| <S^2> | 0.773 | (expected value: 0.75) |
| Total enthalpy | -688.84751863 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.01922252 | Eh |
| Rotational entropy | 0.01547762 | Eh |
| Translational entropy | 0.02000899 | Eh |
| Final entropy | 0.05536359 | Eh |
| Final Gibbs free energy | -688.90288222 | Eh |
Report data
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