GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-11-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472395 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H21N2O2PRu |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N39 | 1.477943 |
| C1 | H16 | 1.106062 |
| C1 | H17 | 1.101683 |
| C1 | C2 | 1.501778 |
| C2 | N3 | 1.338993 |
| C2 | C7 | 1.382623 |
| N3 | C4 | 1.373418 |
| N3 | Ru34 | 2.092305 |
| C4 | C5 | 1.429386 |
| C4 | C8 | 1.409614 |
| C5 | C6 | 1.375343 |
| C5 | H11 | 1.091241 |
| C6 | H12 | 1.093483 |
| C6 | C7 | 1.411496 |
| C7 | H10 | 1.090138 |
| C8 | H15 | 1.093743 |
| C8 | P9 | 1.781705 |
| P9 | C18 | 1.834015 |
| P9 | C19 | 1.834237 |
| P9 | Ru34 | 2.263776 |
| C13 | H31 | 1.096981 |
| C13 | N39 | 1.462383 |
| C13 | H29 | 1.107477 |
| C13 | H30 | 1.097453 |
| C14 | N39 | 1.464080 |
| C14 | H28 | 1.097779 |
| C14 | H26 | 1.106849 |
| C14 | H27 | 1.096544 |
| C18 | H20 | 1.100559 |
| C18 | H21 | 1.100822 |
| C18 | H22 | 1.098356 |
| C19 | H25 | 1.101014 |
| C19 | H24 | 1.098913 |
| C19 | H23 | 1.099998 |
| C32 | O33 | 1.161072 |
| C32 | Ru34 | 1.829604 |
| Ru34 | H35 | 1.570661 |
| Ru34 | N39 | 2.225088 |
| O36 | H37 | 0.963104 |
| O36 | H38 | 0.988459 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1164.60850030 | Eh |
| Nuclear Repulsion | 1821.65408286 | Eh |
| Electronic Energy | -2986.26258317 | Eh |
| One Electron Energy | -5252.46353859 | Eh |
| Two Electron Energy | 2266.20095542 | Eh |
| Potential Energy | -2260.01115070 | Eh |
| Kinetic Energy | 1095.40265040 | Eh |
| Virial Ratio | 2.06317846 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.06371 | 37.33276 | -0.73096 |
| y | -37.82140 | 37.92149 | 0.10010 |
| z | 8.38500 | -7.79289 | 0.59211 |
| μ [Debye] | 2.40453 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1164.6085003 | Eh |
| Dispersion correction | -0.0543329 | Eh |
| Final Single Point Energy | -1164.66518201 | Eh |
| Nuclear Repulsion | 1821.65408286 | Eh |
| Zero point vibrational energy | 0.3202689 | Eh |
| Total enthalpy | -1164.3232203 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03065182 | Eh |
| Rotational entropy | 0.01588746 | Eh |
| Translational entropy | 0.02067495 | Eh |
| Final entropy | 0.06721423 | Eh |
| Final Gibbs free energy | -1164.39043452 | Eh |
Report data
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