GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-28-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472493 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391049 |
| C1 | H11 | 1.092931 |
| C1 | C6 | 1.399640 |
| C2 | C3 | 1.403700 |
| C2 | H12 | 1.093603 |
| C3 | N17 | 1.372663 |
| C3 | C4 | 1.413885 |
| C4 | C5 | 1.403105 |
| C4 | Pd7 | 2.117172 |
| C5 | C6 | 1.394483 |
| C5 | H9 | 1.093900 |
| C6 | H10 | 1.092088 |
| Pd7 | I29 | 2.668471 |
| Pd7 | N20 | 2.134682 |
| Pd7 | P13 | 2.279270 |
| C8 | N20 | 1.332095 |
| C8 | C19 | 1.518868 |
| C8 | H28 | 1.099083 |
| P13 | C16 | 1.824750 |
| P13 | C15 | 1.825907 |
| P13 | C14 | 1.823992 |
| C14 | H34 | 1.099459 |
| C14 | H33 | 1.099658 |
| C14 | H35 | 1.100852 |
| C15 | H30 | 1.098833 |
| C15 | H31 | 1.100709 |
| C15 | H32 | 1.098765 |
| C16 | H36 | 1.100893 |
| C16 | H38 | 1.099533 |
| C16 | H37 | 1.098832 |
| N17 | C19 | 1.447540 |
| N17 | H18 | 1.009298 |
| C19 | H27 | 1.103292 |
| C19 | H26 | 1.104602 |
| N20 | O21 | 1.371948 |
| O21 | C22 | 1.409697 |
| C22 | H23 | 1.102378 |
| C22 | H25 | 1.101866 |
| C22 | H24 | 1.097787 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.52355814 | Eh |
| Nuclear Repulsion | 2096.07624144 | Eh |
| Electronic Energy | -3515.59979958 | Eh |
| One Electron Energy | -6276.72736124 | Eh |
| Two Electron Energy | 2761.12756166 | Eh |
| Potential Energy | -2567.27288784 | Eh |
| Kinetic Energy | 1147.74932970 | Eh |
| Virial Ratio | 2.23678884 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.19546 | -157.94489 | 2.25057 |
| y | 137.01957 | -135.76134 | 1.25822 |
| z | -27.50273 | 27.72955 | 0.22682 |
| μ [Debye] | 6.57910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.52355814 | Eh |
| Dispersion correction | -0.05576845 | Eh |
| Final Single Point Energy | -1419.57932659 | Eh |
| Nuclear Repulsion | 2096.07624144 | Eh |
| Zero point vibrational energy | 0.30592889 | Eh |
| Total enthalpy | -1419.25059184 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03408533 | Eh |
| Rotational entropy | 0.01642471 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.0715808 | Eh |
| Final Gibbs free energy | -1419.32217264 | Eh |
Report data
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