GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-23-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472680 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C14H26NPPt |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391555 |
| C1 | H16 | 1.092795 |
| C1 | C6 | 1.392413 |
| C2 | H14 | 1.094654 |
| C2 | C3 | 1.401954 |
| C3 | C7 | 1.506225 |
| C3 | C4 | 1.409688 |
| C4 | C5 | 1.415917 |
| C4 | Pt10 | 2.110556 |
| C5 | C6 | 1.396947 |
| C5 | C12 | 1.509259 |
| C6 | H15 | 1.094071 |
| C7 | H20 | 1.100887 |
| C7 | H19 | 1.099649 |
| C7 | C8 | 1.531008 |
| C8 | H21 | 1.110991 |
| C8 | H24 | 1.100677 |
| C8 | N9 | 1.459039 |
| N9 | C26 | 1.448473 |
| N9 | C25 | 1.450737 |
| Pt10 | P13 | 2.342509 |
| Pt10 | H30 | 1.561873 |
| Pt10 | H43 | 1.638553 |
| Pt10 | C11 | 2.099778 |
| C11 | H27 | 1.098959 |
| C11 | H28 | 1.101756 |
| C11 | H29 | 1.100499 |
| C12 | H17 | 1.104190 |
| C12 | H18 | 1.102451 |
| C12 | P13 | 1.845240 |
| P13 | C23 | 1.829532 |
| P13 | C22 | 1.827679 |
| C22 | H41 | 1.099398 |
| C22 | H40 | 1.100931 |
| C22 | H42 | 1.099579 |
| C23 | H37 | 1.100910 |
| C23 | H38 | 1.098992 |
| C23 | H39 | 1.099527 |
| C25 | H31 | 1.098761 |
| C25 | H32 | 1.097200 |
| C25 | H33 | 1.111143 |
| C26 | H35 | 1.111446 |
| C26 | H34 | 1.099621 |
| C26 | H36 | 1.097867 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.19209351 | Eh |
| Nuclear Repulsion | 1705.97166784 | Eh |
| Electronic Energy | -2769.16376134 | Eh |
| One Electron Energy | -4888.65227183 | Eh |
| Two Electron Energy | 2119.48851049 | Eh |
| Potential Energy | -2039.33788137 | Eh |
| Kinetic Energy | 976.14578786 | Eh |
| Virial Ratio | 2.08917347 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.99587 | 5.23947 | -0.75641 |
| y | 114.79768 | -115.52850 | -0.73082 |
| z | 96.63647 | -95.21593 | 1.42054 |
| μ [Debye] | 4.49272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.19209351 | Eh |
| Dispersion correction | -0.0595396 | Eh |
| Final Single Point Energy | -1063.2516331 | Eh |
| Nuclear Repulsion | 1705.97166784 | Eh |
| Zero point vibrational energy | 0.36793221 | Eh |
| Total enthalpy | -1062.86218004 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03052122 | Eh |
| Rotational entropy | 0.01592618 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06739896 | Eh |
| Final Gibbs free energy | -1062.929579 | Eh |
Report data
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