GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-18-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472675 |
| 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 | 1.501327 |
| C1 | C2 | 1.385806 |
| C1 | N6 | 1.353704 |
| C2 | C3 | 1.404691 |
| C2 | H8 | 1.090180 |
| C3 | C4 | 1.374693 |
| C3 | H7 | 1.093207 |
| C4 | C5 | 1.423370 |
| C4 | H9 | 1.091393 |
| C5 | C10 | 1.421145 |
| C5 | N6 | 1.375079 |
| N6 | Re26 | 2.225143 |
| C10 | P15 | 1.796274 |
| C10 | H11 | 1.096333 |
| C12 | P16 | 1.854119 |
| C12 | H14 | 1.100554 |
| C12 | H13 | 1.104756 |
| P15 | C20 | 1.829138 |
| P15 | C21 | 1.831947 |
| P15 | Re26 | 2.403254 |
| P16 | C22 | 1.829382 |
| P16 | C23 | 1.824814 |
| P16 | Re26 | 2.362434 |
| C17 | O18 | 1.160433 |
| C17 | Re26 | 1.913353 |
| C19 | N27 | 1.183453 |
| C19 | C28 | 1.462205 |
| C20 | H38 | 1.098395 |
| C20 | H39 | 1.101211 |
| C20 | H40 | 1.099542 |
| C21 | H41 | 1.100345 |
| C21 | H43 | 1.098896 |
| C21 | H42 | 1.100600 |
| C22 | H30 | 1.100749 |
| C22 | H29 | 1.099594 |
| C22 | H31 | 1.099442 |
| C23 | H33 | 1.099350 |
| C23 | H32 | 1.099653 |
| C23 | H34 | 1.100836 |
| C24 | O25 | 1.164142 |
| C24 | Re26 | 1.896431 |
| Re26 | N27 | 2.202948 |
| C28 | H37 | 1.099626 |
| C28 | H36 | 1.101451 |
| C28 | H35 | 1.098909 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.28959087 | Eh |
| Nuclear Repulsion | 2474.27593964 | Eh |
| Electronic Energy | -4077.56553051 | Eh |
| One Electron Energy | -7149.08224262 | Eh |
| Two Electron Energy | 3071.51671211 | Eh |
| Potential Energy | -3144.67834643 | Eh |
| Kinetic Energy | 1541.38875557 | Eh |
| Virial Ratio | 2.04015913 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.70660 | 22.58609 | -0.12050 |
| y | 83.83181 | -81.75669 | 2.07512 |
| z | 81.21572 | -80.24967 | 0.96606 |
| μ [Debye] | 5.82615 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.28959087 | Eh |
| Dispersion correction | -0.06846792 | Eh |
| Final Single Point Energy | -1603.35805879 | Eh |
| Nuclear Repulsion | 2474.27593964 | Eh |
| Zero point vibrational energy | 0.33360864 | Eh |
| Total enthalpy | -1602.99804939 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03970555 | Eh |
| Rotational entropy | 0.01640263 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.07728549 | Eh |
| Final Gibbs free energy | -1603.07533487 | Eh |
Report data
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