GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-15-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472404 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C11H29N4Ta |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N5 | 1.998046 |
| Ta1 | N4 | 2.071890 |
| Ta1 | C6 | 2.234550 |
| Ta1 | N2 | 2.002287 |
| Ta1 | N3 | 2.050323 |
| N2 | C35 | 1.444443 |
| N2 | C31 | 1.446720 |
| N3 | C15 | 1.441343 |
| N3 | C19 | 1.440381 |
| N4 | C23 | 1.435136 |
| N4 | C27 | 1.448705 |
| N5 | C43 | 1.438294 |
| N5 | C38 | 1.439515 |
| C6 | H8 | 1.097907 |
| C6 | C9 | 1.471779 |
| C6 | H7 | 1.099260 |
| C9 | H10 | 1.098064 |
| C9 | C11 | 1.346975 |
| C11 | H12 | 1.093351 |
| C11 | H13 | 1.092681 |
| H14 | C15 | 1.110523 |
| C15 | H17 | 1.108176 |
| C15 | H16 | 1.100525 |
| H18 | C19 | 1.109137 |
| C19 | H21 | 1.097669 |
| C19 | H20 | 1.109444 |
| H22 | C23 | 1.110059 |
| C23 | H25 | 1.096560 |
| C23 | H24 | 1.110309 |
| H26 | C27 | 1.109188 |
| C27 | H29 | 1.100441 |
| C27 | H28 | 1.108780 |
| H30 | C31 | 1.097169 |
| C31 | H32 | 1.108180 |
| C31 | H33 | 1.107333 |
| H34 | C35 | 1.107778 |
| C35 | H37 | 1.108154 |
| C35 | H36 | 1.098137 |
| C38 | H41 | 1.100906 |
| C38 | H39 | 1.108171 |
| C38 | H40 | 1.108671 |
| H42 | C43 | 1.109332 |
| C43 | H45 | 1.098477 |
| C43 | H44 | 1.107708 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39455414 | Eh |
| Nuclear Repulsion | 1447.41453233 | Eh |
| Electronic Energy | -2158.80908647 | Eh |
| One Electron Energy | -3858.85075446 | Eh |
| Two Electron Energy | 1700.04166799 | Eh |
| Potential Energy | -1377.68167959 | Eh |
| Kinetic Energy | 666.28712545 | Eh |
| Virial Ratio | 2.06769969 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.07931 | 1.95898 | -0.12032 |
| y | 18.70194 | -18.72648 | -0.02454 |
| z | -0.81907 | 0.13193 | -0.68714 |
| μ [Debye] | 1.77424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39455414 | Eh |
| Dispersion correction | -0.05429286 | Eh |
| Final Single Point Energy | -711.46643069 | Eh |
| Nuclear Repulsion | 1447.41453233 | Eh |
| Zero point vibrational energy | 0.3981838 | Eh |
| Total enthalpy | -711.04268569 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03906246 | Eh |
| Rotational entropy | 0.01555101 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07544215 | Eh |
| Final Gibbs free energy | -711.11812785 | Eh |
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