GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-10-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472394 |
| 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 | H14 | 1.094099 |
| C1 | C2 | 1.397875 |
| C1 | C6 | 1.391678 |
| C2 | C3 | 1.416467 |
| C2 | C23 | 1.497223 |
| C3 | N21 | 1.395598 |
| C3 | C4 | 1.413722 |
| C4 | C5 | 1.391046 |
| C4 | C7 | 1.502929 |
| C5 | H15 | 1.093977 |
| C5 | C6 | 1.394898 |
| C6 | H16 | 1.091966 |
| C7 | H17 | 1.100015 |
| C7 | H49 | 1.110282 |
| C7 | C8 | 1.501692 |
| C8 | C9 | 1.407609 |
| C8 | C13 | 1.392203 |
| C9 | C10 | 1.414147 |
| C9 | N21 | 1.392500 |
| C10 | C11 | 1.396130 |
| C10 | C26 | 1.497586 |
| C11 | H18 | 1.094055 |
| C11 | C12 | 1.393608 |
| C12 | H19 | 1.092049 |
| C12 | C13 | 1.394477 |
| C13 | H20 | 1.093985 |
| N21 | Ru22 | 2.090507 |
| Ru22 | H50 | 1.612579 |
| Ru22 | C47 | 1.840973 |
| Ru22 | P30 | 2.188205 |
| Ru22 | P29 | 2.380846 |
| C23 | H24 | 1.104305 |
| C23 | H25 | 1.101263 |
| C23 | P29 | 1.841651 |
| C26 | H27 | 1.104398 |
| C26 | H28 | 1.101615 |
| C26 | P30 | 1.841658 |
| P29 | C39 | 1.832785 |
| P29 | C43 | 1.831507 |
| P30 | C31 | 1.823168 |
| P30 | C35 | 1.829670 |
| C31 | H34 | 1.098808 |
| C31 | H32 | 1.099379 |
| C31 | H33 | 1.100503 |
| C35 | H36 | 1.100905 |
| C35 | H38 | 1.098612 |
| C35 | H37 | 1.099314 |
| C39 | H41 | 1.099681 |
| C39 | H42 | 1.099968 |
| C39 | H40 | 1.101140 |
| C43 | H44 | 1.099731 |
| C43 | H46 | 1.098339 |
| C43 | H45 | 1.100844 |
| C47 | O48 | 1.158585 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.71546011 | Eh |
| Nuclear Repulsion | 2932.23878231 | Eh |
| Electronic Energy | -4614.95424243 | Eh |
| One Electron Energy | -8174.67279183 | Eh |
| Two Electron Energy | 3559.71854940 | Eh |
| Potential Energy | -3293.04079349 | Eh |
| Kinetic Energy | 1610.32533337 | Eh |
| Virial Ratio | 2.04495373 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.41167 | 22.49869 | 0.08702 |
| y | 57.60016 | -59.05014 | -1.44998 |
| z | -57.95776 | 56.72309 | -1.23468 |
| μ [Debye] | 4.84573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.71546011 | Eh |
| Dispersion correction | -0.08312796 | Eh |
| Final Single Point Energy | -1682.81009155 | Eh |
| Nuclear Repulsion | 2932.23878231 | Eh |
| Zero point vibrational energy | 0.40336838 | Eh |
| Total enthalpy | -1682.38022442 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03936465 | Eh |
| Rotational entropy | 0.01677842 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07717082 | Eh |
| Final Gibbs free energy | -1682.45739524 | Eh |
Report data
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