GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-4-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472469 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.827251 |
| P1 | Mn13 | 2.221278 |
| P1 | C27 | 1.831820 |
| P1 | C5 | 1.843953 |
| N2 | C4 | 1.435991 |
| N2 | Mn13 | 2.104846 |
| N2 | C3 | 1.436039 |
| C3 | H20 | 1.121348 |
| C3 | C8 | 1.525385 |
| C3 | H21 | 1.108329 |
| C4 | H24 | 1.108326 |
| C4 | C5 | 1.525412 |
| C4 | H23 | 1.121368 |
| C5 | H7 | 1.102381 |
| C5 | H6 | 1.102201 |
| C8 | H9 | 1.102389 |
| C8 | H22 | 1.102219 |
| C8 | P10 | 1.843838 |
| P10 | C18 | 1.827265 |
| P10 | C25 | 1.831877 |
| P10 | Mn13 | 2.221517 |
| C11 | O12 | 1.157476 |
| C11 | Mn13 | 1.765544 |
| Mn13 | H29 | 1.655137 |
| Mn13 | C14 | 1.767416 |
| Mn13 | H30 | 1.720567 |
| C14 | O15 | 1.157448 |
| C16 | H34 | 1.100117 |
| C16 | H33 | 1.099420 |
| C16 | H17 | 1.100529 |
| C18 | H37 | 1.100104 |
| C18 | H38 | 1.100548 |
| C18 | H19 | 1.099422 |
| C25 | H26 | 1.100959 |
| C25 | H35 | 1.099293 |
| C25 | H36 | 1.100057 |
| C27 | H28 | 1.099306 |
| C27 | H31 | 1.100955 |
| C27 | H32 | 1.100067 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.28557409 | Eh |
| Nuclear Repulsion | 2008.14212637 | Eh |
| Electronic Energy | -4439.42770046 | Eh |
| One Electron Energy | -7344.14856608 | Eh |
| Two Electron Energy | 2904.72086562 | Eh |
| Potential Energy | -4852.35513380 | Eh |
| Kinetic Energy | 2421.06955971 | Eh |
| Virial Ratio | 2.00421963 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.04619 | -0.04193 | 0.00426 |
| y | -14.57215 | 13.62583 | -0.94632 |
| z | -3.82347 | 3.63565 | -0.18782 |
| μ [Debye] | 2.45230 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.28557409 | Eh |
| Dispersion correction | -0.05151561 | Eh |
| Final Single Point Energy | -2431.3370897 | Eh |
| Nuclear Repulsion | 2008.14212637 | Eh |
| Zero point vibrational energy | 0.30632552 | Eh |
| Total enthalpy | -2431.00889416 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03163941 | Eh |
| Rotational entropy | 0.01569109 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06778192 | Eh |
| Final Gibbs free energy | -2431.07667608 | Eh |
Report data
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