GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-19-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492677 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | C30 | 1.859227 |
| Os1 | H39 | 1.653009 |
| Os1 | P4 | 2.351804 |
| Os1 | P5 | 2.348305 |
| Os1 | H38 | 1.813317 |
| Os1 | H2 | 1.793400 |
| H2 | B36 | 1.369388 |
| P4 | C26 | 1.826990 |
| P4 | C18 | 1.828877 |
| P4 | C22 | 1.828930 |
| P5 | C14 | 1.827314 |
| P5 | C6 | 1.828168 |
| P5 | C10 | 1.829765 |
| C6 | H7 | 1.100830 |
| C6 | H9 | 1.099065 |
| C6 | H8 | 1.099854 |
| C10 | H12 | 1.100544 |
| C10 | H11 | 1.099388 |
| C10 | H13 | 1.099596 |
| C14 | H16 | 1.100788 |
| C14 | H15 | 1.099846 |
| C14 | H17 | 1.099864 |
| C18 | H21 | 1.099503 |
| C18 | H19 | 1.100617 |
| C18 | H20 | 1.099401 |
| C22 | H23 | 1.099650 |
| C22 | H25 | 1.099119 |
| C22 | H24 | 1.100983 |
| C26 | H27 | 1.099437 |
| C26 | H28 | 1.100726 |
| C26 | H29 | 1.099749 |
| C30 | O31 | 1.157391 |
| H32 | N37 | 1.016390 |
| H33 | N37 | 1.016191 |
| H34 | B36 | 1.226668 |
| H35 | B36 | 1.228386 |
| B36 | N37 | 1.528332 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41141513 | Eh |
| Nuclear Repulsion | 1323.22529455 | Eh |
| Electronic Energy | -2532.63670968 | Eh |
| One Electron Energy | -4323.27184964 | Eh |
| Two Electron Energy | 1790.63513996 | Eh |
| Potential Energy | -2352.10714067 | Eh |
| Kinetic Energy | 1142.69572554 | Eh |
| Virial Ratio | 2.05838447 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.01932 | -1.85358 | 0.16574 |
| y | 26.51722 | -26.29597 | 0.22125 |
| z | 19.99732 | -21.16919 | -1.17187 |
| μ [Debye] | 3.06042 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41141513 | Eh |
| Dispersion correction | -0.04870895 | Eh |
| Final Single Point Energy | -1209.46012409 | Eh |
| Nuclear Repulsion | 1323.22529455 | Eh |
| Zero point vibrational energy | 0.31959587 | Eh |
| Total enthalpy | -1209.11674031 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03556618 | Eh |
| Rotational entropy | 0.01562979 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07204204 | Eh |
| Final Gibbs free energy | -1209.18878235 | Eh |
Report data
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