GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-4-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472721 |
| 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 | Mn13 | 2.228377 |
| P1 | C16 | 1.829661 |
| P1 | C27 | 1.831164 |
| P1 | C5 | 1.848895 |
| N2 | Mn13 | 2.089789 |
| N2 | C4 | 1.435176 |
| N2 | C3 | 1.441367 |
| C3 | H20 | 1.113624 |
| C3 | C8 | 1.531128 |
| C3 | H21 | 1.105480 |
| C4 | C5 | 1.526504 |
| C4 | H24 | 1.117756 |
| C4 | H23 | 1.108939 |
| C5 | H6 | 1.102126 |
| C5 | H7 | 1.101519 |
| C8 | H22 | 1.103609 |
| C8 | P10 | 1.840496 |
| C8 | H9 | 1.102530 |
| P10 | Mn13 | 2.221162 |
| P10 | C18 | 1.828001 |
| P10 | C25 | 1.832862 |
| C11 | Mn13 | 1.771249 |
| C11 | O12 | 1.157271 |
| Mn13 | H30 | 1.731374 |
| Mn13 | C14 | 1.762465 |
| Mn13 | H29 | 1.691769 |
| C14 | O15 | 1.159114 |
| C16 | H34 | 1.099831 |
| C16 | H33 | 1.099306 |
| C16 | H17 | 1.100427 |
| C18 | H38 | 1.100636 |
| C18 | H19 | 1.099399 |
| C18 | H37 | 1.100037 |
| C25 | H36 | 1.099718 |
| C25 | H26 | 1.101107 |
| C25 | H35 | 1.099214 |
| C27 | H31 | 1.100910 |
| C27 | H32 | 1.100072 |
| C27 | H28 | 1.099316 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.28403727 | Eh |
| Nuclear Repulsion | 2014.00027001 | Eh |
| Electronic Energy | -4445.28430728 | Eh |
| One Electron Energy | -7356.02911918 | Eh |
| Two Electron Energy | 2910.74481190 | Eh |
| Potential Energy | -4852.32679890 | Eh |
| Kinetic Energy | 2421.04276163 | Eh |
| Virial Ratio | 2.00423011 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.02835 | -0.05711 | -0.02876 |
| y | -12.57696 | 11.68351 | -0.89345 |
| z | -4.84447 | 4.73649 | -0.10798 |
| μ [Debye] | 2.28865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.28403727 | Eh |
| Dispersion correction | -0.05184927 | Eh |
| Final Single Point Energy | -2431.33588653 | Eh |
| Nuclear Repulsion | 2014.00027001 | Eh |
| Zero point vibrational energy | 0.30670822 | Eh |
| Total enthalpy | -2431.00734083 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03158963 | Eh |
| Rotational entropy | 0.01567732 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06771837 | Eh |
| Final Gibbs free energy | -2431.0750592 | Eh |
Report data
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