GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-6-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472633 |
| 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 | 1.915534 |
| Fe1 | C23 | 1.728423 |
| Fe1 | P3 | 2.239085 |
| Fe1 | P2 | 2.212817 |
| Fe1 | N5 | 1.950075 |
| Fe1 | O25 | 2.106110 |
| P2 | H22 | 1.425789 |
| P2 | C17 | 1.863154 |
| P2 | H21 | 1.414962 |
| P3 | H19 | 1.427685 |
| P3 | H20 | 1.425886 |
| P3 | C36 | 1.766134 |
| N4 | C9 | 1.440262 |
| N4 | C14 | 1.338273 |
| N5 | C11 | 1.440280 |
| N5 | C15 | 1.327173 |
| H6 | C9 | 1.105594 |
| H7 | C11 | 1.106959 |
| H8 | C9 | 1.107181 |
| C9 | C11 | 1.533861 |
| H10 | C11 | 1.109875 |
| H12 | C14 | 1.105211 |
| H13 | C15 | 1.102377 |
| C14 | C17 | 1.523646 |
| C14 | H29 | 1.326596 |
| C15 | C36 | 1.382336 |
| H16 | C17 | 1.101885 |
| C17 | H18 | 1.100040 |
| C23 | O24 | 1.149164 |
| O25 | C26 | 1.284686 |
| C26 | C28 | 1.509812 |
| C26 | C27 | 1.517777 |
| C26 | H29 | 1.414124 |
| C27 | H31 | 1.103640 |
| C27 | H32 | 1.099733 |
| C27 | H30 | 1.098440 |
| C28 | H33 | 1.096406 |
| C28 | H34 | 1.099571 |
| C28 | H35 | 1.102382 |
| C36 | H37 | 1.089382 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37341256 | Eh |
| Nuclear Repulsion | 2214.67314602 | Eh |
| Electronic Energy | -4812.04655857 | Eh |
| One Electron Energy | -7989.90533705 | Eh |
| Two Electron Energy | 3177.85877848 | Eh |
| Potential Energy | -5183.99906691 | Eh |
| Kinetic Energy | 2586.62565435 | Eh |
| Virial Ratio | 2.00415513 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.38897 | 19.73562 | -1.65335 |
| y | -11.57760 | 12.08771 | 0.51012 |
| z | 2.51758 | -2.31138 | 0.20619 |
| μ [Debye] | 4.42908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37341256 | Eh |
| Dispersion correction | -0.0515723 | Eh |
| Final Single Point Energy | -2597.42498485 | Eh |
| Nuclear Repulsion | 2214.67314602 | Eh |
| Zero point vibrational energy | 0.28959336 | Eh |
| Total enthalpy | -2597.11521617 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02811768 | Eh |
| Rotational entropy | 0.01567382 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06430156 | Eh |
| Final Gibbs free energy | -2597.17951772 | Eh |
Report data
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