GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-20-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472647 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.096524 |
| C1 | C6 | 1.395137 |
| C1 | C2 | 1.412764 |
| C2 | Ir7 | 2.031399 |
| C2 | C3 | 1.410703 |
| C3 | H29 | 1.095604 |
| C3 | C4 | 1.395436 |
| C4 | C5 | 1.394510 |
| C4 | H28 | 1.094406 |
| C5 | C6 | 1.394892 |
| C5 | H27 | 1.092912 |
| C6 | H26 | 1.094450 |
| Ir7 | P17 | 2.268282 |
| Ir7 | N11 | 2.149234 |
| Ir7 | H30 | 1.711607 |
| Ir7 | P8 | 2.291457 |
| P8 | C9 | 1.801815 |
| P8 | C36 | 1.825639 |
| P8 | C40 | 1.832957 |
| C9 | C10 | 1.450580 |
| C9 | H23 | 1.418495 |
| C9 | H24 | 1.098844 |
| C10 | C15 | 1.411573 |
| C10 | N11 | 1.367309 |
| N11 | C12 | 1.352620 |
| C12 | C16 | 1.506108 |
| C12 | C13 | 1.389369 |
| C13 | H19 | 1.090797 |
| C13 | C14 | 1.397787 |
| C14 | H20 | 1.092963 |
| C14 | C15 | 1.381320 |
| C15 | H18 | 1.091351 |
| C16 | H22 | 1.104672 |
| C16 | H21 | 1.101366 |
| C16 | P17 | 1.855865 |
| P17 | C44 | 1.826045 |
| P17 | C48 | 1.827964 |
| H23 | O34 | 1.215467 |
| H30 | O31 | 1.284174 |
| O31 | H33 | 1.151398 |
| O31 | H32 | 0.964791 |
| H33 | O34 | 1.257401 |
| O34 | H35 | 0.963531 |
| C36 | H38 | 1.100760 |
| C36 | H37 | 1.099613 |
| C36 | H39 | 1.098144 |
| C40 | H42 | 1.100676 |
| C40 | H41 | 1.100854 |
| C40 | H43 | 1.099040 |
| C44 | H47 | 1.099059 |
| C44 | H45 | 1.100609 |
| C44 | H46 | 1.100330 |
| C48 | H50 | 1.100890 |
| C48 | H51 | 1.099325 |
| C48 | H49 | 1.099951 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90582771 | Eh |
| Nuclear Repulsion | 2728.29151754 | Eh |
| Electronic Energy | -4383.19734525 | Eh |
| One Electron Energy | -7738.39886347 | Eh |
| Two Electron Energy | 3355.20151822 | Eh |
| Potential Energy | -3230.08790395 | Eh |
| Kinetic Energy | 1575.18207624 | Eh |
| Virial Ratio | 2.05061240 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.68015 | -27.06162 | 1.61852 |
| y | -17.15125 | 17.99788 | 0.84663 |
| z | 32.97644 | -32.98093 | -0.00449 |
| μ [Debye] | 4.64281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90582771 | Eh |
| Dispersion correction | -0.07568297 | Eh |
| Final Single Point Energy | -1654.98151068 | Eh |
| Nuclear Repulsion | 2728.29151754 | Eh |
| Zero point vibrational energy | 0.40956555 | Eh |
| Total enthalpy | -1654.54346876 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04360128 | Eh |
| Rotational entropy | 0.01665905 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08150039 | Eh |
| Final Gibbs free energy | -1654.62496914 | Eh |
Report data
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