GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-18-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472645 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H21N2O2P2Re |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C12 | 1.501625 |
| C1 | C2 | 1.386039 |
| C1 | N6 | 1.353651 |
| C2 | C3 | 1.404731 |
| C2 | H8 | 1.090183 |
| C3 | C4 | 1.374775 |
| C3 | H7 | 1.093153 |
| C4 | C5 | 1.423417 |
| C4 | H9 | 1.091441 |
| C5 | C10 | 1.421200 |
| C5 | N6 | 1.375392 |
| N6 | Re26 | 2.225988 |
| C10 | P15 | 1.796319 |
| C10 | H11 | 1.096120 |
| C12 | P16 | 1.854174 |
| C12 | H14 | 1.100725 |
| C12 | H13 | 1.104604 |
| P15 | C20 | 1.828886 |
| P15 | C21 | 1.831442 |
| P15 | Re26 | 2.403217 |
| P16 | C22 | 1.829154 |
| P16 | C23 | 1.824792 |
| P16 | Re26 | 2.361198 |
| C17 | O18 | 1.160418 |
| C17 | Re26 | 1.913434 |
| C19 | N27 | 1.183661 |
| C19 | C28 | 1.462328 |
| C20 | H38 | 1.098280 |
| C20 | H39 | 1.101112 |
| C20 | H40 | 1.099598 |
| C21 | H41 | 1.100337 |
| C21 | H43 | 1.098832 |
| C21 | H42 | 1.100505 |
| C22 | H30 | 1.100728 |
| C22 | H29 | 1.099556 |
| C22 | H31 | 1.099365 |
| C23 | H33 | 1.099368 |
| C23 | H32 | 1.099671 |
| C23 | H34 | 1.100770 |
| C24 | O25 | 1.164061 |
| C24 | Re26 | 1.896852 |
| Re26 | N27 | 2.198411 |
| C28 | H37 | 1.099788 |
| C28 | H36 | 1.101233 |
| C28 | H35 | 1.098860 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.28950369 | Eh |
| Nuclear Repulsion | 2474.60795484 | Eh |
| Electronic Energy | -4077.89745853 | Eh |
| One Electron Energy | -7149.73876652 | Eh |
| Two Electron Energy | 3071.84130799 | Eh |
| Potential Energy | -3144.67859102 | Eh |
| Kinetic Energy | 1541.38908733 | Eh |
| Virial Ratio | 2.04015885 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.19464 | 23.09104 | -0.10359 |
| y | 82.81580 | -80.74809 | 2.06771 |
| z | 82.38428 | -81.38616 | 0.99812 |
| μ [Debye] | 5.84194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.28950369 | Eh |
| Dispersion correction | -0.06847179 | Eh |
| Final Single Point Energy | -1603.35797548 | Eh |
| Nuclear Repulsion | 2474.60795484 | Eh |
| Zero point vibrational energy | 0.33359969 | Eh |
| Total enthalpy | -1602.99796862 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03972579 | Eh |
| Rotational entropy | 0.01640198 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.07730507 | Eh |
| Final Gibbs free energy | -1603.07527369 | Eh |
Report data
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