GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-19-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472736 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | P5 | 2.354981 |
| Os1 | H3 | 1.856255 |
| Os1 | H38 | 1.815446 |
| Os1 | H2 | 1.765044 |
| Os1 | C30 | 1.862243 |
| Os1 | H39 | 1.668993 |
| Os1 | P4 | 2.351227 |
| H2 | B36 | 1.434839 |
| P4 | C18 | 1.829160 |
| P4 | C26 | 1.826486 |
| P4 | C22 | 1.829549 |
| P5 | C6 | 1.827816 |
| P5 | C10 | 1.830690 |
| P5 | C14 | 1.826483 |
| C6 | H7 | 1.100587 |
| C6 | H8 | 1.099448 |
| C6 | H9 | 1.099434 |
| C10 | H12 | 1.100908 |
| C10 | H13 | 1.099205 |
| C10 | H11 | 1.099887 |
| C14 | H16 | 1.100742 |
| C14 | H17 | 1.099068 |
| C14 | H15 | 1.098980 |
| C18 | H20 | 1.099521 |
| C18 | H21 | 1.099686 |
| C18 | H19 | 1.100645 |
| C22 | H23 | 1.099738 |
| C22 | H25 | 1.098991 |
| C22 | H24 | 1.101037 |
| C26 | H28 | 1.100758 |
| C26 | H29 | 1.099674 |
| C26 | H27 | 1.099427 |
| C30 | O31 | 1.155922 |
| H32 | N37 | 1.014033 |
| H33 | N37 | 1.014186 |
| H34 | B36 | 1.225587 |
| H35 | B36 | 1.225076 |
| B36 | N37 | 1.495843 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41015784 | Eh |
| Nuclear Repulsion | 1317.97300378 | Eh |
| Electronic Energy | -2527.38316162 | Eh |
| One Electron Energy | -4312.73754163 | Eh |
| Two Electron Energy | 1785.35438000 | Eh |
| Potential Energy | -2352.09871850 | Eh |
| Kinetic Energy | 1142.68856066 | Eh |
| Virial Ratio | 2.05839001 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.11098 | -1.91312 | 0.19787 |
| y | 24.08413 | -23.83373 | 0.25040 |
| z | 22.41420 | -23.63038 | -1.21618 |
| μ [Debye] | 3.19593 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41015784 | Eh |
| Dispersion correction | -0.04838639 | Eh |
| Final Single Point Energy | -1209.45854423 | Eh |
| Nuclear Repulsion | 1317.97300378 | Eh |
| Zero point vibrational energy | 0.31988425 | Eh |
| Total enthalpy | -1209.11579811 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0333207 | Eh |
| Rotational entropy | 0.01565153 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.0698183 | Eh |
| Final Gibbs free energy | -1209.18561641 | Eh |
Report data
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