GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-4-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492611 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.827279 |
| P1 | Mn13 | 2.221379 |
| P1 | C27 | 1.831816 |
| P1 | C5 | 1.844002 |
| N2 | C4 | 1.436064 |
| N2 | Mn13 | 2.105249 |
| N2 | C3 | 1.436064 |
| C3 | H20 | 1.121356 |
| C3 | C8 | 1.525308 |
| C3 | H21 | 1.108286 |
| C4 | H24 | 1.108284 |
| C4 | C5 | 1.525338 |
| C4 | H23 | 1.121354 |
| C5 | H7 | 1.102387 |
| C5 | H6 | 1.102198 |
| C8 | H9 | 1.102389 |
| C8 | H22 | 1.102213 |
| C8 | P10 | 1.843930 |
| P10 | C18 | 1.827299 |
| P10 | C25 | 1.831881 |
| P10 | Mn13 | 2.221595 |
| C11 | O12 | 1.157466 |
| C11 | Mn13 | 1.765578 |
| Mn13 | H29 | 1.654823 |
| Mn13 | C14 | 1.767538 |
| Mn13 | H30 | 1.720326 |
| C14 | O15 | 1.157470 |
| C16 | H34 | 1.100104 |
| C16 | H33 | 1.099402 |
| C16 | H17 | 1.100533 |
| C18 | H37 | 1.100102 |
| C18 | H38 | 1.100547 |
| C18 | H19 | 1.099413 |
| C25 | H26 | 1.100961 |
| C25 | H35 | 1.099310 |
| C25 | H36 | 1.100058 |
| C27 | H28 | 1.099314 |
| C27 | H31 | 1.100948 |
| C27 | H32 | 1.100063 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.28558041 | Eh |
| Nuclear Repulsion | 2008.13912350 | Eh |
| Electronic Energy | -4439.42470392 | Eh |
| One Electron Energy | -7344.14032967 | Eh |
| Two Electron Energy | 2904.71562575 | Eh |
| Potential Energy | -4852.35524503 | Eh |
| Kinetic Energy | 2421.06966461 | Eh |
| Virial Ratio | 2.00421959 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.04966 | -0.04554 | 0.00412 |
| y | -14.53967 | 13.59817 | -0.94150 |
| z | -3.87477 | 3.67973 | -0.19503 |
| μ [Debye] | 2.44393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.28558041 | Eh |
| Dispersion correction | -0.05151643 | Eh |
| Final Single Point Energy | -2431.33709684 | Eh |
| Nuclear Repulsion | 2008.1391235 | Eh |
| Zero point vibrational energy | 0.30632818 | Eh |
| Total enthalpy | -2431.00890147 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03163195 | Eh |
| Rotational entropy | 0.01569108 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06777444 | Eh |
| Final Gibbs free energy | -2431.07667591 | Eh |
Report data
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