GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/I_EIP_TS_H_freq reaction-18-ieip-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472603 |
| 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 | 1.501610 |
| C1 | C2 | 1.385898 |
| C1 | N6 | 1.353819 |
| C2 | C3 | 1.404787 |
| C2 | H8 | 1.090200 |
| C3 | C4 | 1.374711 |
| C3 | H7 | 1.093146 |
| C4 | C5 | 1.423237 |
| C4 | H9 | 1.091420 |
| C5 | C10 | 1.421517 |
| C5 | N6 | 1.375054 |
| N6 | Re26 | 2.224977 |
| C10 | P15 | 1.796201 |
| C10 | H11 | 1.096208 |
| C12 | P16 | 1.854294 |
| C12 | H14 | 1.100722 |
| C12 | H13 | 1.104622 |
| P15 | C20 | 1.829142 |
| P15 | C21 | 1.831521 |
| P15 | Re26 | 2.402275 |
| P16 | C22 | 1.828982 |
| P16 | C23 | 1.824771 |
| P16 | Re26 | 2.361660 |
| C17 | O18 | 1.160447 |
| C17 | Re26 | 1.913585 |
| C19 | N27 | 1.183554 |
| C19 | C28 | 1.462284 |
| C20 | H38 | 1.098274 |
| C20 | H39 | 1.101158 |
| C20 | H40 | 1.099667 |
| C21 | H41 | 1.100347 |
| C21 | H43 | 1.098847 |
| C21 | H42 | 1.100524 |
| C22 | H30 | 1.100691 |
| C22 | H29 | 1.099614 |
| C22 | H31 | 1.099446 |
| C23 | H33 | 1.099427 |
| C23 | H32 | 1.099613 |
| C23 | H34 | 1.100771 |
| C24 | O25 | 1.164179 |
| C24 | Re26 | 1.896156 |
| Re26 | N27 | 2.203153 |
| C28 | H37 | 1.099510 |
| C28 | H36 | 1.101417 |
| C28 | H35 | 1.098865 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.28961937 | Eh |
| Nuclear Repulsion | 2474.21783651 | Eh |
| Electronic Energy | -4077.50745588 | Eh |
| One Electron Energy | -7148.96912723 | Eh |
| Two Electron Energy | 3071.46167134 | Eh |
| Potential Energy | -3144.67918180 | Eh |
| Kinetic Energy | 1541.38956244 | Eh |
| Virial Ratio | 2.04015861 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.08835 | 22.96224 | -0.12611 |
| y | 82.60004 | -80.54263 | 2.05741 |
| z | 81.97045 | -80.98836 | 0.98208 |
| μ [Debye] | 5.80362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.28961937 | Eh |
| Dispersion correction | -0.06845435 | Eh |
| Final Single Point Energy | -1603.35807372 | Eh |
| Nuclear Repulsion | 2474.21783651 | Eh |
| Zero point vibrational energy | 0.33360964 | Eh |
| Total enthalpy | -1602.99806152 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03971111 | Eh |
| Rotational entropy | 0.01640263 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.07729104 | Eh |
| Final Gibbs free energy | -1603.07535256 | Eh |
Report data
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