GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-8-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472695 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H25FN3Nb |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.254016 |
| C1 | H3 | 1.095191 |
| C1 | H4 | 1.096152 |
| C1 | C5 | 1.428861 |
| H2 | F54 | 1.283491 |
| C5 | C6 | 1.425202 |
| C5 | N44 | 1.372372 |
| C6 | H7 | 1.089708 |
| C6 | C8 | 1.391961 |
| C8 | C9 | 1.499958 |
| C8 | N43 | 1.340872 |
| C9 | H10 | 1.102473 |
| C9 | H12 | 1.097826 |
| C9 | H11 | 1.096723 |
| C13 | C14 | 1.407316 |
| C13 | N43 | 1.411082 |
| C13 | C21 | 1.405594 |
| C14 | C15 | 1.390221 |
| C14 | H51 | 1.092090 |
| C15 | H16 | 1.092353 |
| C15 | C17 | 1.395646 |
| C17 | C19 | 1.393002 |
| C17 | H18 | 1.092029 |
| C19 | H20 | 1.092292 |
| C19 | C21 | 1.393275 |
| C21 | H50 | 1.092509 |
| C22 | C30 | 1.398056 |
| C22 | C23 | 1.399029 |
| C22 | N44 | 1.426958 |
| C23 | C24 | 1.394137 |
| C23 | H52 | 1.096263 |
| C24 | H25 | 1.093024 |
| C24 | C26 | 1.394285 |
| C26 | C28 | 1.395988 |
| C26 | H27 | 1.092695 |
| C28 | C30 | 1.392629 |
| C28 | H29 | 1.092803 |
| C30 | H53 | 1.092408 |
| C31 | H49 | 1.103638 |
| C31 | H47 | 1.105176 |
| C31 | N45 | 1.415676 |
| C31 | H48 | 1.105014 |
| C32 | C34 | 1.395870 |
| C32 | C41 | 1.396033 |
| C32 | H33 | 1.093120 |
| C34 | C36 | 1.392438 |
| C34 | H35 | 1.093626 |
| C36 | H37 | 1.096160 |
| C36 | C38 | 1.412500 |
| C38 | C39 | 1.399219 |
| C38 | Nb46 | 2.101594 |
| C39 | H40 | 1.094442 |
| C39 | C41 | 1.397612 |
| C41 | H42 | 1.092944 |
| N43 | Nb46 | 2.100031 |
| N44 | Nb46 | 2.007506 |
| N45 | Nb46 | 1.750985 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.43691242 | Eh |
| Nuclear Repulsion | 2935.48307096 | Eh |
| Electronic Energy | -4183.91998338 | Eh |
| One Electron Energy | -7556.12181147 | Eh |
| Two Electron Energy | 3372.20182809 | Eh |
| Potential Energy | -2446.83468235 | Eh |
| Kinetic Energy | 1198.39776993 | Eh |
| Virial Ratio | 2.04175504 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.82709 | 1.98658 | -1.84051 |
| y | -11.59637 | 13.64226 | 2.04590 |
| z | 23.59357 | -23.27471 | 0.31886 |
| μ [Debye] | 7.04167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.43691242 | Eh |
| Dispersion correction | -0.0781714 | Eh |
| Final Single Point Energy | -1248.51508382 | Eh |
| Nuclear Repulsion | 2935.48307096 | Eh |
| Zero point vibrational energy | 0.42945898 | Eh |
| Total enthalpy | -1248.06003342 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03834548 | Eh |
| Rotational entropy | 0.01700888 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.07640949 | Eh |
| Final Gibbs free energy | -1248.13644291 | Eh |
Report data
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