GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-29-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472432 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Ru8 | 1.924889 |
| C1 | N2 | 1.353231 |
| C1 | N5 | 1.354375 |
| N2 | C6 | 1.438007 |
| N2 | C3 | 1.451440 |
| C3 | C4 | 1.521615 |
| C3 | H15 | 1.100645 |
| C3 | H14 | 1.106492 |
| C4 | H17 | 1.100774 |
| C4 | N5 | 1.452032 |
| C4 | H16 | 1.105670 |
| N5 | C7 | 1.438508 |
| C6 | H18 | 1.105176 |
| C6 | H20 | 1.100870 |
| C6 | H19 | 1.095563 |
| C7 | H23 | 1.095148 |
| C7 | H22 | 1.103982 |
| C7 | H21 | 1.101963 |
| Ru8 | Cl11 | 2.305045 |
| Ru8 | Cl13 | 2.317129 |
| Ru8 | C9 | 1.801443 |
| C9 | C10 | 1.454176 |
| C9 | H26 | 1.102416 |
| C10 | C12 | 1.345776 |
| C10 | H27 | 1.099702 |
| C12 | H25 | 1.094995 |
| C12 | H24 | 1.092802 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.68661613 | Eh |
| Nuclear Repulsion | 1249.35851862 | Eh |
| Electronic Energy | -2686.04513475 | Eh |
| One Electron Energy | -4493.99588395 | Eh |
| Two Electron Energy | 1807.95074920 | Eh |
| Potential Energy | -2806.17324579 | Eh |
| Kinetic Energy | 1369.48662966 | Eh |
| Virial Ratio | 2.04906947 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.80239 | 40.95413 | -1.84826 |
| y | -5.21347 | 4.99756 | -0.21591 |
| z | -45.68562 | 44.08610 | -1.59952 |
| μ [Debye] | 6.23708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.68661613 | Eh |
| Dispersion correction | -0.03568953 | Eh |
| Final Single Point Energy | -1436.75282072 | Eh |
| Nuclear Repulsion | 1249.35851862 | Eh |
| Zero point vibrational energy | 0.21518532 | Eh |
| Total enthalpy | -1436.52021559 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02476913 | Eh |
| Rotational entropy | 0.01543141 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06067502 | Eh |
| Final Gibbs free energy | -1436.58089061 | Eh |
Report data
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