GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-28-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472431 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.397971 |
| C1 | H11 | 1.093464 |
| C1 | C6 | 1.395580 |
| C2 | C3 | 1.397172 |
| C2 | H12 | 1.092072 |
| C3 | N17 | 1.362583 |
| C3 | C4 | 1.420153 |
| C4 | C5 | 1.402345 |
| C4 | C8 | 1.533545 |
| C4 | Pd7 | 2.300464 |
| C5 | C6 | 1.400719 |
| C5 | H9 | 1.091989 |
| C6 | H10 | 1.091500 |
| Pd7 | N20 | 2.050202 |
| Pd7 | I29 | 2.646565 |
| Pd7 | P13 | 2.358729 |
| C8 | N20 | 1.440193 |
| C8 | C19 | 1.541851 |
| C8 | H28 | 1.105418 |
| P13 | C15 | 1.832074 |
| P13 | C16 | 1.828985 |
| P13 | C14 | 1.828726 |
| C14 | H35 | 1.101001 |
| C14 | H34 | 1.099121 |
| C14 | H33 | 1.099909 |
| C15 | H32 | 1.098289 |
| C15 | H30 | 1.098055 |
| C15 | H31 | 1.101110 |
| C16 | H38 | 1.099878 |
| C16 | H36 | 1.100941 |
| C16 | H37 | 1.099068 |
| N17 | C19 | 1.454740 |
| N17 | H18 | 1.010659 |
| C19 | H27 | 1.098857 |
| C19 | H26 | 1.107205 |
| N20 | O21 | 1.395083 |
| O21 | C22 | 1.405226 |
| C22 | H25 | 1.103249 |
| C22 | H24 | 1.098832 |
| C22 | H23 | 1.102229 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.53988911 | Eh |
| Nuclear Repulsion | 2098.62041005 | Eh |
| Electronic Energy | -3518.16029916 | Eh |
| One Electron Energy | -6282.11524161 | Eh |
| Two Electron Energy | 2763.95494246 | Eh |
| Potential Energy | -2567.40478091 | Eh |
| Kinetic Energy | 1147.86489180 | Eh |
| Virial Ratio | 2.23667855 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 144.93623 | -142.49031 | 2.44592 |
| y | 122.61257 | -121.92449 | 0.68808 |
| z | -36.40179 | 36.37386 | -0.02793 |
| μ [Debye] | 6.45874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.53988911 | Eh |
| Dispersion correction | -0.05578558 | Eh |
| Final Single Point Energy | -1419.60295675 | Eh |
| Nuclear Repulsion | 2098.62041005 | Eh |
| Zero point vibrational energy | 0.3080081 | Eh |
| Total enthalpy | -1419.27208206 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03436552 | Eh |
| Rotational entropy | 0.01638127 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.07181755 | Eh |
| Final Gibbs free energy | -1419.34389961 | Eh |
Report data
This HTML file
