GENERAL INFO
| Title: | EFEIref_dmn2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/120470 |
| Program: | Orca 6.1.x - STABLE |
| Author: | García-Padilla, Eduardo |
| Formula: | C17H21N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.431738 |
| C1 | C12 | 1.431732 |
| C1 | H40 | 1.095720 |
| C2 | C4 | 1.425113 |
| C2 | C3 | 1.423773 |
| C3 | H6 | 1.089565 |
| C3 | C5 | 1.388300 |
| C4 | C7 | 1.385023 |
| C4 | H8 | 1.094185 |
| C5 | C9 | 1.420368 |
| C5 | H10 | 1.089676 |
| C7 | C9 | 1.422342 |
| C7 | H11 | 1.089663 |
| C9 | N39 | 1.378133 |
| C12 | C14 | 1.425061 |
| C12 | C13 | 1.423817 |
| C13 | C15 | 1.388429 |
| C13 | H16 | 1.089524 |
| C14 | C17 | 1.385006 |
| C14 | H18 | 1.094181 |
| C15 | H20 | 1.089672 |
| C15 | C19 | 1.420174 |
| C17 | H21 | 1.089618 |
| C17 | C19 | 1.422243 |
| C19 | N38 | 1.379000 |
| C22 | H24 | 1.097182 |
| C22 | H23 | 1.106765 |
| C22 | N39 | 1.448887 |
| C22 | H25 | 1.104592 |
| C26 | H28 | 1.097161 |
| C26 | H27 | 1.104691 |
| C26 | N39 | 1.448943 |
| C26 | H29 | 1.106678 |
| C30 | H31 | 1.107462 |
| C30 | N38 | 1.449026 |
| C30 | H32 | 1.097301 |
| C30 | H33 | 1.103860 |
| C34 | H37 | 1.103790 |
| C34 | N38 | 1.449211 |
| C34 | H35 | 1.097300 |
| C34 | H36 | 1.107327 |
Solvation input
| CPCM Dielectric | -0.01228414025779Eh |
Parameters: |
|
| Epsilon | 3.9000 |
| Refrac | 1.4910 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -768.81515771525380 | Eh |
| Nuclear Repulsion | 1311.23210318063389 | Eh |
| Electronic Energy | -2080.03490803887235 | Eh |
| One Electron Energy | -3643.04134835565628 | Eh |
| Two Electron Energy | 1563.00644031678394 | Eh |
| Potential Energy | -1529.96756023403441 | Eh |
| Kinetic Energy | 761.15240251878060 | Eh |
| Virial Ratio | 2.01006730737644 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.056502554 | -0.026388979 | 0.030113575 |
| y | 0.498004767 | -0.414682844 | 0.083321923 |
| z | -5.866539484 | 4.970042338 | -0.896497146 |
| μ [Debye] | 2.289815098 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -768.81515772 | Eh |
| Dispersion correction | -0.07963206 | Eh |
| Final Single Point Energy | -768.95340751 | Eh |
| CPCM Dielectric | -0.01228414 | Eh |
| Nuclear Repulsion | 1311.23210318 | Eh |
| Zero point vibrational energy | 0.34175795 | Eh |
| <S^2> | 0.778 | (expected value: 0.75) |
| Total enthalpy | -768.59166089 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.02878217 | Eh |
| Rotational entropy | 0.01625314 | Eh |
| Translational entropy | 0.02018792 | Eh |
| Final entropy | 0.06587769 | Eh |
| Final Gibbs free energy | -768.65753858 | Eh |
Report data
This HTML file
