GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-29-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472776 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.339718 |
| C1 | Ru8 | 1.999529 |
| C1 | N2 | 1.336089 |
| N2 | C3 | 1.458595 |
| N2 | C6 | 1.442571 |
| C3 | H14 | 1.105647 |
| C3 | H15 | 1.099809 |
| C3 | C4 | 1.525992 |
| C4 | N5 | 1.454266 |
| C4 | H17 | 1.100181 |
| C4 | H16 | 1.105932 |
| N5 | C7 | 1.439824 |
| C6 | H18 | 1.101752 |
| C6 | H20 | 1.097873 |
| C6 | H19 | 1.100029 |
| C7 | H21 | 1.099429 |
| C7 | H23 | 1.101182 |
| C7 | H22 | 1.101776 |
| Ru8 | C9 | 2.145820 |
| Ru8 | Cl13 | 2.390385 |
| Ru8 | Cl11 | 2.376320 |
| Ru8 | C12 | 1.805938 |
| Ru8 | C10 | 2.319597 |
| C9 | H26 | 1.081614 |
| C9 | C10 | 1.246731 |
| C10 | H27 | 1.078740 |
| C12 | H24 | 1.105237 |
| C12 | H25 | 1.104344 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.60121208 | Eh |
| Nuclear Repulsion | 1252.90860762 | Eh |
| Electronic Energy | -2689.50981970 | Eh |
| One Electron Energy | -4501.37649058 | Eh |
| Two Electron Energy | 1811.86667088 | Eh |
| Potential Energy | -2806.09322679 | Eh |
| Kinetic Energy | 1369.49201471 | Eh |
| Virial Ratio | 2.04900299 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.23027 | 5.15213 | -0.07814 |
| y | 5.17847 | -5.03403 | 0.14443 |
| z | -63.42112 | 61.82498 | -1.59614 |
| μ [Debye] | 4.07849 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.60121208 | Eh |
| Dispersion correction | -0.035091 | Eh |
| Final Single Point Energy | -1436.66456512 | Eh |
| Nuclear Repulsion | 1252.90860762 | Eh |
| Zero point vibrational energy | 0.20943416 | Eh |
| Total enthalpy | -1436.41046485 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02220322 | Eh |
| Rotational entropy | 0.01529589 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.0579736 | Eh |
| Final Gibbs free energy | -1436.46843845 | Eh |
Report data
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