GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-6-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472663 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N4 | 1.925387 |
| Fe1 | C23 | 1.725502 |
| Fe1 | P3 | 2.238526 |
| Fe1 | P2 | 2.212068 |
| Fe1 | N5 | 1.941319 |
| Fe1 | O25 | 2.112071 |
| P2 | H22 | 1.425427 |
| P2 | C17 | 1.866125 |
| P2 | H21 | 1.416022 |
| P3 | H20 | 1.426216 |
| P3 | C36 | 1.766123 |
| P3 | H19 | 1.426056 |
| N4 | C9 | 1.442088 |
| N4 | C14 | 1.344539 |
| N5 | C11 | 1.441216 |
| N5 | C15 | 1.327712 |
| H6 | C9 | 1.105277 |
| H7 | C11 | 1.107428 |
| H8 | C9 | 1.106614 |
| C9 | C11 | 1.535949 |
| H10 | C11 | 1.110232 |
| H12 | C14 | 1.105180 |
| H13 | C15 | 1.102504 |
| C14 | C17 | 1.524377 |
| C14 | H29 | 1.294458 |
| C15 | C36 | 1.382087 |
| H16 | C17 | 1.100951 |
| C17 | H18 | 1.099456 |
| C23 | O24 | 1.149186 |
| O25 | C26 | 1.279119 |
| C26 | C28 | 1.510305 |
| C26 | C27 | 1.516872 |
| C26 | H29 | 1.438328 |
| C27 | H31 | 1.103825 |
| C27 | H32 | 1.099504 |
| C27 | H30 | 1.098556 |
| C28 | H33 | 1.095331 |
| C28 | H34 | 1.099380 |
| C28 | H35 | 1.102843 |
| C36 | H37 | 1.089515 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37538041 | Eh |
| Nuclear Repulsion | 2216.30383743 | Eh |
| Electronic Energy | -4813.67921785 | Eh |
| One Electron Energy | -7993.18477587 | Eh |
| Two Electron Energy | 3179.50555802 | Eh |
| Potential Energy | -5184.01023963 | Eh |
| Kinetic Energy | 2586.63485921 | Eh |
| Virial Ratio | 2.00415231 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.88136 | 20.15211 | -1.72925 |
| y | -11.98569 | 12.40670 | 0.42100 |
| z | 1.70102 | -1.68662 | 0.01440 |
| μ [Debye] | 4.52395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37538041 | Eh |
| Dispersion correction | -0.05181961 | Eh |
| Final Single Point Energy | -2597.42720002 | Eh |
| Nuclear Repulsion | 2216.30383743 | Eh |
| Zero point vibrational energy | 0.2897973 | Eh |
| Total enthalpy | -2597.1171402 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02835519 | Eh |
| Rotational entropy | 0.01566914 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06453439 | Eh |
| Final Gibbs free energy | -2597.18167459 | Eh |
Report data
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