GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/I_EIP_TS_H_freq reaction-4-ieip-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472589 |
| 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 | 1.827275 |
| P1 | Mn13 | 2.221363 |
| P1 | C27 | 1.831813 |
| P1 | C5 | 1.843987 |
| N2 | C4 | 1.436057 |
| N2 | Mn13 | 2.105255 |
| N2 | C3 | 1.436059 |
| C3 | H20 | 1.121355 |
| C3 | C8 | 1.525307 |
| C3 | H21 | 1.108288 |
| C4 | H24 | 1.108284 |
| C4 | C5 | 1.525329 |
| C4 | H23 | 1.121356 |
| C5 | H7 | 1.102394 |
| C5 | H6 | 1.102198 |
| C8 | H9 | 1.102390 |
| C8 | H22 | 1.102212 |
| C8 | P10 | 1.843930 |
| P10 | C18 | 1.827306 |
| P10 | C25 | 1.831882 |
| P10 | Mn13 | 2.221599 |
| C11 | O12 | 1.157465 |
| C11 | Mn13 | 1.765600 |
| Mn13 | H29 | 1.654794 |
| Mn13 | C14 | 1.767530 |
| Mn13 | H30 | 1.720304 |
| C14 | O15 | 1.157471 |
| C16 | H34 | 1.100107 |
| C16 | H33 | 1.099403 |
| C16 | H17 | 1.100531 |
| C18 | H37 | 1.100101 |
| C18 | H38 | 1.100547 |
| C18 | H19 | 1.099413 |
| C25 | H26 | 1.100961 |
| C25 | H35 | 1.099311 |
| C25 | H36 | 1.100057 |
| C27 | H28 | 1.099313 |
| C27 | H31 | 1.100949 |
| C27 | H32 | 1.100064 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.28558091 | Eh |
| Nuclear Repulsion | 2008.14604439 | Eh |
| Electronic Energy | -4439.43162531 | Eh |
| One Electron Energy | -7344.15427719 | Eh |
| Two Electron Energy | 2904.72265188 | Eh |
| Potential Energy | -4852.35523116 | Eh |
| Kinetic Energy | 2421.06965024 | 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 | -0.00444 | 0.00510 | 0.00066 |
| y | -14.52776 | 13.58689 | -0.94087 |
| z | -3.91324 | 3.71589 | -0.19735 |
| μ [Debye] | 2.44355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.28558091 | Eh |
| Dispersion correction | -0.05151674 | Eh |
| Final Single Point Energy | -2431.33709766 | Eh |
| Nuclear Repulsion | 2008.14604439 | Eh |
| Zero point vibrational energy | 0.30632814 | Eh |
| Total enthalpy | -2431.00890241 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0316318 | Eh |
| Rotational entropy | 0.01569106 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06777428 | Eh |
| Final Gibbs free energy | -2431.07667669 | Eh |
Report data
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