GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-8-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472755 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H25FN3Nb |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.504343 |
| C1 | H3 | 1.096131 |
| C1 | H4 | 1.100477 |
| C1 | H2 | 1.100087 |
| C5 | C6 | 1.404136 |
| C5 | N44 | 1.333221 |
| C6 | H7 | 1.089245 |
| C6 | C8 | 1.406639 |
| C8 | N43 | 1.333139 |
| C8 | C9 | 1.506001 |
| C9 | H11 | 1.096313 |
| C9 | H10 | 1.099988 |
| C9 | H12 | 1.100180 |
| C13 | N43 | 1.420151 |
| C13 | C21 | 1.399573 |
| C13 | C14 | 1.399576 |
| C14 | H51 | 1.092958 |
| C14 | C15 | 1.393711 |
| C15 | H16 | 1.092892 |
| C15 | C17 | 1.394155 |
| C17 | H18 | 1.092221 |
| C17 | C19 | 1.395533 |
| C19 | C21 | 1.391324 |
| C19 | H20 | 1.092488 |
| C21 | H50 | 1.091996 |
| C22 | C23 | 1.398433 |
| C22 | N44 | 1.420731 |
| C22 | C30 | 1.399362 |
| C23 | C24 | 1.392130 |
| C23 | H52 | 1.092433 |
| C24 | H25 | 1.092607 |
| C24 | C26 | 1.394705 |
| C26 | C28 | 1.393736 |
| C26 | H27 | 1.092264 |
| C28 | C30 | 1.393009 |
| C28 | H29 | 1.092593 |
| C30 | H53 | 1.092914 |
| C31 | H48 | 1.105853 |
| C31 | H49 | 1.105345 |
| C31 | N45 | 1.414322 |
| C31 | H47 | 1.106164 |
| C32 | H33 | 1.091481 |
| C32 | C34 | 1.375081 |
| C32 | C41 | 1.423587 |
| C34 | H35 | 1.093208 |
| C34 | C36 | 1.417105 |
| C36 | C38 | 1.436698 |
| C36 | H37 | 1.097534 |
| C36 | Nb46 | 2.384860 |
| C38 | Nb46 | 2.049026 |
| C38 | F54 | 1.598428 |
| C38 | C39 | 1.423595 |
| C39 | C41 | 1.371373 |
| C39 | H40 | 1.091832 |
| C41 | H42 | 1.093690 |
| N43 | Nb46 | 2.160554 |
| N44 | Nb46 | 2.146541 |
| N45 | Nb46 | 1.754434 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.40894630 | Eh |
| Nuclear Repulsion | 2970.25411594 | Eh |
| Electronic Energy | -4218.66306224 | Eh |
| One Electron Energy | -7625.76723280 | Eh |
| Two Electron Energy | 3407.10417055 | Eh |
| Potential Energy | -2446.84609240 | Eh |
| Kinetic Energy | 1198.43714610 | Eh |
| Virial Ratio | 2.04169747 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.40231 | 15.49527 | 0.09296 |
| y | -7.36181 | 7.85761 | 0.49580 |
| z | 30.06265 | -28.81768 | 1.24496 |
| μ [Debye] | 3.41434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.4089463 | Eh |
| Dispersion correction | -0.07736284 | Eh |
| Final Single Point Energy | -1248.55358434 | Eh |
| Nuclear Repulsion | 2970.25411594 | Eh |
| Zero point vibrational energy | 0.43250112 | Eh |
| Total enthalpy | -1248.02865697 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04156972 | Eh |
| Rotational entropy | 0.01695821 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.07958307 | Eh |
| Final Gibbs free energy | -1248.10824003 | Eh |
Report data
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