GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/QCI_HEV/reaction_15 reaction-15-qci-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472920 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C11H29N4Ta |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | C11 | 2.370842 |
| Ta1 | N4 | 2.075662 |
| Ta1 | N3 | 2.055411 |
| Ta1 | N5 | 2.002396 |
| Ta1 | N2 | 2.043637 |
| N2 | C35 | 1.440438 |
| N2 | C31 | 1.440568 |
| N3 | C19 | 1.443559 |
| N3 | C15 | 1.440328 |
| N4 | C27 | 1.452891 |
| N4 | C23 | 1.438032 |
| N5 | C38 | 1.440637 |
| N5 | C43 | 1.445449 |
| C6 | H7 | 1.090290 |
| C6 | C9 | 1.376206 |
| C6 | H8 | 1.092354 |
| C9 | C11 | 1.423574 |
| C9 | H10 | 1.093034 |
| C11 | H13 | 1.094446 |
| C11 | H12 | 1.093826 |
| H14 | C15 | 1.109977 |
| C15 | H17 | 1.107786 |
| C15 | H16 | 1.096601 |
| H18 | C19 | 1.107547 |
| C19 | H21 | 1.097669 |
| C19 | H20 | 1.110098 |
| H22 | C23 | 1.109330 |
| C23 | H24 | 1.109645 |
| C23 | H25 | 1.095725 |
| H26 | C27 | 1.108299 |
| C27 | H29 | 1.098352 |
| C27 | H28 | 1.108372 |
| H30 | C31 | 1.098074 |
| C31 | H32 | 1.108305 |
| C31 | H33 | 1.110350 |
| H34 | C35 | 1.109729 |
| C35 | H37 | 1.108327 |
| C35 | H36 | 1.098473 |
| C38 | H39 | 1.107910 |
| C38 | H40 | 1.108063 |
| C38 | H41 | 1.097894 |
| H42 | C43 | 1.107365 |
| C43 | H44 | 1.107958 |
| C43 | H45 | 1.098630 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39413335 | Eh |
| Nuclear Repulsion | 1447.52192387 | Eh |
| Electronic Energy | -2158.91605723 | Eh |
| One Electron Energy | -3859.06284866 | Eh |
| Two Electron Energy | 1700.14679143 | Eh |
| Potential Energy | -1377.68108051 | Eh |
| Kinetic Energy | 666.28694715 | Eh |
| Virial Ratio | 2.06769934 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.45600 | 5.31350 | -0.14250 |
| y | -12.91512 | 13.04453 | 0.12942 |
| z | -15.46466 | 14.99752 | -0.46714 |
| μ [Debye] | 1.28424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39413335 | Eh |
| Dispersion correction | -0.0549249 | Eh |
| Final Single Point Energy | -711.44905826 | Eh |
| Nuclear Repulsion | 1447.52192387 | Eh |
| Zero point vibrational energy | 0.39864428 | Eh |
| Total enthalpy | -711.02604073 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0364934 | Eh |
| Rotational entropy | 0.01549956 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07282164 | Eh |
| Final Gibbs free energy | -711.09886237 | Eh |
Report data
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