GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-27-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492565 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C15H17BrO3PPd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H24 | 1.094220 |
| C1 | C2 | 1.396867 |
| C1 | C6 | 1.392746 |
| C2 | C3 | 1.400892 |
| C2 | H18 | 1.094749 |
| C3 | C4 | 1.405832 |
| C3 | Pd7 | 2.002011 |
| C4 | C5 | 1.399764 |
| C4 | C8 | 1.500068 |
| C5 | H22 | 1.095252 |
| C5 | C6 | 1.394251 |
| C6 | H23 | 1.093610 |
| Pd7 | P16 | 2.243359 |
| Pd7 | Br30 | 2.577493 |
| Pd7 | C11 | 2.183820 |
| C8 | C9 | 1.539520 |
| C8 | H26 | 1.101051 |
| C8 | H27 | 1.098474 |
| C9 | C10 | 1.505671 |
| C9 | H28 | 1.102481 |
| C9 | H29 | 1.104039 |
| C10 | C15 | 1.394400 |
| C10 | C11 | 1.419613 |
| C11 | H25 | 1.315369 |
| C11 | C12 | 1.407953 |
| C12 | H36 | 1.094566 |
| C12 | C13 | 1.395821 |
| C13 | H38 | 1.093638 |
| C13 | C14 | 1.391937 |
| C14 | H37 | 1.094297 |
| C14 | C15 | 1.397041 |
| C15 | H21 | 1.094521 |
| P16 | H19 | 1.422535 |
| P16 | H20 | 1.419674 |
| P16 | H17 | 1.415663 |
| H25 | O31 | 1.320076 |
| O31 | C32 | 1.288162 |
| C32 | O33 | 1.217358 |
| C32 | O34 | 1.368293 |
| O34 | H35 | 0.975363 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.67311677 | Eh |
| Nuclear Repulsion | 2681.26892419 | Eh |
| Electronic Energy | -6529.94204096 | Eh |
| One Electron Energy | -10746.34084181 | Eh |
| Two Electron Energy | 4216.39880085 | Eh |
| Potential Energy | -7606.04863824 | Eh |
| Kinetic Energy | 3757.37552148 | Eh |
| Virial Ratio | 2.02429824 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.80541 | -66.01078 | 1.79463 |
| y | 45.81384 | -48.45971 | -2.64587 |
| z | 22.28943 | -24.15054 | -1.86111 |
| μ [Debye] | 9.40295 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.67311677 | Eh |
| Dispersion correction | -0.06015062 | Eh |
| Final Single Point Energy | -3848.74079481 | Eh |
| Nuclear Repulsion | 2681.26892419 | Eh |
| Zero point vibrational energy | 0.28080252 | Eh |
| Total enthalpy | -3848.431023 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03367588 | Eh |
| Rotational entropy | 0.01655204 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07126837 | Eh |
| Final Gibbs free energy | -3848.50229137 | Eh |
Report data
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