GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-10-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472393 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.419706 |
| C1 | C2 | 1.375559 |
| C1 | H14 | 1.093409 |
| C2 | C3 | 1.438784 |
| C2 | C23 | 1.492626 |
| C3 | C4 | 1.436449 |
| C3 | N21 | 1.346589 |
| C4 | C5 | 1.424418 |
| C4 | C7 | 1.394694 |
| C5 | C6 | 1.366809 |
| C5 | H15 | 1.092590 |
| C6 | H16 | 1.091973 |
| C7 | H17 | 1.094007 |
| C7 | C8 | 1.394770 |
| C8 | C9 | 1.436455 |
| C8 | C13 | 1.424340 |
| C9 | C10 | 1.438727 |
| C9 | N21 | 1.346562 |
| C10 | C11 | 1.375644 |
| C10 | C26 | 1.492632 |
| C11 | H18 | 1.093420 |
| C11 | C12 | 1.419624 |
| C12 | C13 | 1.366848 |
| C12 | H19 | 1.091977 |
| C13 | H20 | 1.092590 |
| Ru22 | H50 | 1.633216 |
| Ru22 | C47 | 1.801269 |
| Ru22 | P30 | 2.310263 |
| Ru22 | H49 | 1.633036 |
| Ru22 | P29 | 2.309544 |
| C23 | H24 | 1.102261 |
| C23 | H25 | 1.101206 |
| C23 | P29 | 1.857397 |
| C26 | H28 | 1.101205 |
| C26 | P30 | 1.857724 |
| C26 | H27 | 1.102246 |
| P29 | C39 | 1.832492 |
| P29 | C43 | 1.841330 |
| P30 | C35 | 1.841238 |
| P30 | C31 | 1.832580 |
| C31 | H33 | 1.101406 |
| C31 | H34 | 1.099124 |
| C31 | H32 | 1.100140 |
| C35 | H37 | 1.100070 |
| C35 | H36 | 1.101661 |
| C35 | H38 | 1.099300 |
| C39 | H41 | 1.100165 |
| C39 | H42 | 1.099099 |
| C39 | H40 | 1.101354 |
| C43 | H44 | 1.100056 |
| C43 | H46 | 1.099336 |
| C43 | H45 | 1.101667 |
| C47 | O48 | 1.160303 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.70137840 | Eh |
| Nuclear Repulsion | 2927.92148878 | Eh |
| Electronic Energy | -4610.62286718 | Eh |
| One Electron Energy | -8165.67937961 | Eh |
| Two Electron Energy | 3555.05651242 | Eh |
| Potential Energy | -3292.97054825 | Eh |
| Kinetic Energy | 1610.26916985 | Eh |
| Virial Ratio | 2.04498143 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.74435 | 13.43812 | -0.30623 |
| y | 49.53837 | -48.60680 | 0.93158 |
| z | -56.70248 | 54.61087 | -2.09161 |
| μ [Debye] | 5.87175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.7013784 | Eh |
| Dispersion correction | -0.08009577 | Eh |
| Final Single Point Energy | -1682.7922397 | Eh |
| Nuclear Repulsion | 2927.92148878 | Eh |
| Zero point vibrational energy | 0.39972959 | Eh |
| Total enthalpy | -1682.36582128 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03961787 | Eh |
| Rotational entropy | 0.01678871 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07743434 | Eh |
| Final Gibbs free energy | -1682.44325561 | Eh |
Report data
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