GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-11-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472476 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H21N2O2PRu |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H17 | 1.101832 |
| C1 | H16 | 1.106497 |
| C1 | N39 | 1.477518 |
| C1 | C2 | 1.500572 |
| C2 | N3 | 1.334772 |
| C2 | C7 | 1.388593 |
| N3 | C4 | 1.353821 |
| N3 | Ru34 | 2.097911 |
| C4 | C5 | 1.407506 |
| C4 | C8 | 1.456853 |
| C5 | C6 | 1.387168 |
| C5 | H11 | 1.090998 |
| C6 | H12 | 1.093011 |
| C6 | C7 | 1.400345 |
| C7 | H10 | 1.090744 |
| C8 | H38 | 1.341581 |
| C8 | P9 | 1.824213 |
| C8 | H15 | 1.097232 |
| P9 | C19 | 1.826115 |
| P9 | C18 | 1.828080 |
| P9 | Ru34 | 2.245046 |
| C13 | H31 | 1.097189 |
| C13 | N39 | 1.462034 |
| C13 | H29 | 1.107579 |
| C13 | H30 | 1.097242 |
| C14 | H27 | 1.097119 |
| C14 | N39 | 1.465221 |
| C14 | H26 | 1.107090 |
| C14 | H28 | 1.097191 |
| C18 | H21 | 1.100706 |
| C18 | H22 | 1.098815 |
| C18 | H20 | 1.100353 |
| C19 | H25 | 1.100634 |
| C19 | H24 | 1.098408 |
| C19 | H23 | 1.099588 |
| C32 | O33 | 1.160778 |
| C32 | Ru34 | 1.826648 |
| Ru34 | H35 | 1.597054 |
| Ru34 | O36 | 2.249224 |
| Ru34 | N39 | 2.228176 |
| O36 | H38 | 1.327083 |
| O36 | H37 | 0.962649 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1164.59648446 | Eh |
| Nuclear Repulsion | 1828.16357786 | Eh |
| Electronic Energy | -2992.76006232 | Eh |
| One Electron Energy | -5265.66208015 | Eh |
| Two Electron Energy | 2272.90201783 | Eh |
| Potential Energy | -2259.96200402 | Eh |
| Kinetic Energy | 1095.36551956 | Eh |
| Virial Ratio | 2.06320353 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.56900 | 38.31687 | -1.25213 |
| y | -39.37643 | 38.73836 | -0.63806 |
| z | 7.96968 | -8.02367 | -0.05399 |
| μ [Debye] | 3.57470 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1164.59648446 | Eh |
| Dispersion correction | -0.05416192 | Eh |
| Final Single Point Energy | -1164.65064638 | Eh |
| Nuclear Repulsion | 1828.16357786 | Eh |
| Zero point vibrational energy | 0.31594241 | Eh |
| Total enthalpy | -1164.31393921 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02886486 | Eh |
| Rotational entropy | 0.01587002 | Eh |
| Translational entropy | 0.02067495 | Eh |
| Final entropy | 0.06540983 | Eh |
| Final Gibbs free energy | -1164.37934904 | Eh |
Report data
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