GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-5-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472662 |
| 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 | C23 | 1.742426 |
| Fe1 | P2 | 2.238266 |
| Fe1 | N4 | 1.960887 |
| Fe1 | P3 | 2.232361 |
| Fe1 | N5 | 1.941991 |
| Fe1 | O25 | 2.045837 |
| P2 | H21 | 1.417895 |
| P2 | H22 | 1.425030 |
| P2 | C17 | 1.824576 |
| P3 | C36 | 1.770090 |
| P3 | H20 | 1.426488 |
| P3 | H19 | 1.424642 |
| N4 | C9 | 1.440744 |
| N4 | C14 | 1.286050 |
| N5 | C11 | 1.437332 |
| N5 | C15 | 1.328831 |
| H6 | C9 | 1.104027 |
| H7 | C11 | 1.106839 |
| H8 | C9 | 1.103670 |
| C9 | C11 | 1.529726 |
| H10 | C11 | 1.110415 |
| H12 | C14 | 1.102581 |
| H13 | C15 | 1.102524 |
| C14 | C17 | 1.449885 |
| C15 | C36 | 1.381992 |
| H16 | C17 | 1.094324 |
| C17 | H18 | 1.325084 |
| H18 | O25 | 1.325094 |
| C23 | O24 | 1.147835 |
| O25 | C26 | 1.400450 |
| C26 | H29 | 1.106403 |
| C26 | C28 | 1.522135 |
| C26 | C27 | 1.524575 |
| C27 | H32 | 1.100926 |
| C27 | H31 | 1.102947 |
| C27 | H30 | 1.101154 |
| C28 | H34 | 1.101847 |
| C28 | H35 | 1.101980 |
| C28 | H33 | 1.099347 |
| C36 | H37 | 1.089312 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.39320105 | Eh |
| Nuclear Repulsion | 2218.80560437 | Eh |
| Electronic Energy | -4816.19880542 | Eh |
| One Electron Energy | -7997.98798620 | Eh |
| Two Electron Energy | 3181.78918078 | Eh |
| Potential Energy | -5184.02595993 | Eh |
| Kinetic Energy | 2586.63275888 | Eh |
| Virial Ratio | 2.00416002 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.67883 | -24.41205 | 0.26678 |
| y | 0.06254 | -1.14383 | -1.08129 |
| z | 6.61658 | -6.40414 | 0.21244 |
| μ [Debye] | 2.88188 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.39320105 | Eh |
| Dispersion correction | -0.05213162 | Eh |
| Final Single Point Energy | -2597.44533267 | Eh |
| Nuclear Repulsion | 2218.80560437 | Eh |
| Zero point vibrational energy | 0.29021469 | Eh |
| Total enthalpy | -2597.13502629 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02796379 | Eh |
| Rotational entropy | 0.01566754 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06414139 | Eh |
| Final Gibbs free energy | -2597.19916768 | Eh |
Report data
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