GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-21-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472678 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.401181 |
| C1 | H20 | 1.090663 |
| C1 | C6 | 1.386700 |
| C2 | N3 | 1.350887 |
| C2 | C7 | 1.475300 |
| N3 | C4 | 1.346823 |
| N3 | Ir9 | 2.172974 |
| C4 | C5 | 1.391430 |
| C4 | C11 | 1.499651 |
| C5 | H21 | 1.090791 |
| C5 | C6 | 1.393922 |
| C6 | H22 | 1.092966 |
| C7 | H27 | 1.190282 |
| C7 | P8 | 1.825059 |
| C7 | H28 | 1.098359 |
| P8 | C23 | 1.821889 |
| P8 | C24 | 1.815907 |
| P8 | Ir9 | 2.304472 |
| Ir9 | H40 | 1.590229 |
| Ir9 | H36 | 1.784977 |
| Ir9 | C12 | 2.051445 |
| Ir9 | H41 | 1.919109 |
| Ir9 | P10 | 2.294337 |
| P10 | C11 | 1.843096 |
| P10 | C29 | 1.820706 |
| P10 | C30 | 1.819351 |
| C11 | H26 | 1.099589 |
| C11 | H25 | 1.110582 |
| C12 | C13 | 1.410950 |
| C12 | C17 | 1.410172 |
| C13 | H31 | 1.093331 |
| C13 | C14 | 1.395374 |
| C14 | H32 | 1.094140 |
| C14 | C15 | 1.393856 |
| C15 | C16 | 1.393528 |
| C15 | H33 | 1.092878 |
| C16 | C17 | 1.395788 |
| C16 | H34 | 1.093835 |
| C17 | H35 | 1.094849 |
| O18 | H39 | 0.962788 |
| O19 | H37 | 0.962773 |
| O19 | H38 | 1.106782 |
| C23 | H42 | 1.100028 |
| C23 | H43 | 1.100419 |
| C23 | H44 | 1.099073 |
| C24 | H45 | 1.100624 |
| C24 | H47 | 1.099381 |
| C24 | H46 | 1.106489 |
| C29 | H53 | 1.100244 |
| C29 | H51 | 1.100364 |
| C29 | H52 | 1.098984 |
| C30 | H49 | 1.100016 |
| C30 | H48 | 1.100409 |
| C30 | H50 | 1.099216 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.09008913 | Eh |
| Nuclear Repulsion | 2781.43817209 | Eh |
| Electronic Energy | -4437.52826122 | Eh |
| One Electron Energy | -7845.17188217 | Eh |
| Two Electron Energy | 3407.64362095 | Eh |
| Potential Energy | -3232.21595552 | Eh |
| Kinetic Energy | 1576.12586639 | Eh |
| Virial Ratio | 2.05073467 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.31342 | -33.18777 | 1.12565 |
| y | -3.74643 | 4.65122 | 0.90479 |
| z | 12.01375 | -12.90952 | -0.89577 |
| μ [Debye] | 4.31965 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.09008913 | Eh |
| Dispersion correction | -0.07976492 | Eh |
| Final Single Point Energy | -1656.16985405 | Eh |
| Nuclear Repulsion | 2781.43817209 | Eh |
| Zero point vibrational energy | 0.43126958 | Eh |
| Total enthalpy | -1655.7097857 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04395658 | Eh |
| Rotational entropy | 0.01667294 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08187493 | Eh |
| Final Gibbs free energy | -1655.79166063 | Eh |
Report data
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