GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-29-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472686 |
| 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 | N5 | 1.339861 |
| C1 | Ru8 | 1.999019 |
| C1 | N2 | 1.336388 |
| N2 | C3 | 1.458459 |
| N2 | C6 | 1.441690 |
| C3 | H14 | 1.105630 |
| C3 | H15 | 1.099770 |
| C3 | C4 | 1.525431 |
| C4 | N5 | 1.454091 |
| C4 | H17 | 1.100264 |
| C4 | H16 | 1.105957 |
| N5 | C7 | 1.439714 |
| C6 | H18 | 1.102229 |
| C6 | H19 | 1.099293 |
| C6 | H20 | 1.097825 |
| C7 | H21 | 1.099285 |
| C7 | H23 | 1.101155 |
| C7 | H22 | 1.101730 |
| Ru8 | C9 | 2.145495 |
| Ru8 | Cl13 | 2.390509 |
| Ru8 | C10 | 2.317875 |
| Ru8 | Cl11 | 2.376675 |
| Ru8 | C12 | 1.805956 |
| C9 | H26 | 1.081586 |
| C9 | C10 | 1.246998 |
| C10 | H27 | 1.078738 |
| C12 | H24 | 1.105191 |
| C12 | H25 | 1.104581 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62945597 | Eh |
| Nuclear Repulsion | 1238.75752165 | Eh |
| Electronic Energy | -2675.38697762 | Eh |
| One Electron Energy | -4473.25823224 | Eh |
| Two Electron Energy | 1797.87125462 | Eh |
| Potential Energy | -2806.00607774 | Eh |
| Kinetic Energy | 1369.37662177 | Eh |
| Virial Ratio | 2.04911201 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.54092 | 6.42693 | -0.11399 |
| y | 4.89958 | -4.75774 | 0.14185 |
| z | -63.34279 | 61.75429 | -1.58850 |
| μ [Debye] | 4.06405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.62945597 | Eh |
| Dispersion correction | -0.03510182 | Eh |
| Final Single Point Energy | -1436.66455779 | Eh |
| Nuclear Repulsion | 1238.75752165 | Eh |
| Zero point vibrational energy | 0.20959858 | Eh |
| Total enthalpy | -1436.43699377 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02565508 | Eh |
| Rotational entropy | 0.0153338 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06146337 | Eh |
| Final Gibbs free energy | -1436.49845714 | Eh |
Report data
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