GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_29 reaction-29-nebts-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472887 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Ru8 | 2.009344 |
| C1 | N5 | 1.340007 |
| C1 | N2 | 1.335122 |
| N2 | C3 | 1.456745 |
| N2 | C6 | 1.438821 |
| C3 | H15 | 1.099993 |
| C3 | H14 | 1.105243 |
| C3 | C4 | 1.527918 |
| C4 | N5 | 1.454124 |
| C4 | H17 | 1.100343 |
| C4 | H16 | 1.105709 |
| N5 | C7 | 1.437668 |
| C6 | H20 | 1.098840 |
| C6 | H19 | 1.099026 |
| C6 | H18 | 1.103408 |
| C7 | H23 | 1.101183 |
| C7 | H21 | 1.100016 |
| C7 | H22 | 1.104459 |
| Ru8 | C12 | 1.802453 |
| Ru8 | C10 | 2.356401 |
| Ru8 | Cl13 | 2.387515 |
| Ru8 | C9 | 2.164677 |
| Ru8 | Cl11 | 2.373975 |
| C9 | H26 | 1.081261 |
| C9 | C10 | 1.241489 |
| C10 | H27 | 1.077500 |
| C12 | H24 | 1.105472 |
| C12 | H25 | 1.105018 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62975651 | Eh |
| Nuclear Repulsion | 1234.70645444 | Eh |
| Electronic Energy | -2671.33621095 | Eh |
| One Electron Energy | -4465.26291467 | Eh |
| Two Electron Energy | 1793.92670372 | Eh |
| Potential Energy | -2806.01409422 | Eh |
| Kinetic Energy | 1369.38433771 | Eh |
| Virial Ratio | 2.04910632 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.54113 | 4.48047 | -0.06066 |
| y | 11.75939 | -11.46180 | 0.29759 |
| z | -62.89998 | 61.26274 | -1.63724 |
| μ [Debye] | 4.23253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.62975651 | Eh |
| Dispersion correction | -0.03481723 | Eh |
| Final Single Point Energy | -1436.66457373 | Eh |
| Nuclear Repulsion | 1234.70645444 | Eh |
| Zero point vibrational energy | 0.20949176 | Eh |
| Total enthalpy | -1436.43713965 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02545599 | Eh |
| Rotational entropy | 0.01534669 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06127716 | Eh |
| Final Gibbs free energy | -1436.49841681 | Eh |
Report data
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