GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-19-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472412 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | H3 | 1.783651 |
| Os1 | P5 | 2.344746 |
| Os1 | H2 | 1.726105 |
| Os1 | H38 | 1.763065 |
| Os1 | P4 | 2.346087 |
| Os1 | H39 | 1.690857 |
| Os1 | C30 | 1.877005 |
| P4 | C22 | 1.830344 |
| P4 | C18 | 1.830461 |
| P4 | C26 | 1.827234 |
| P5 | C14 | 1.829248 |
| P5 | C6 | 1.830346 |
| P5 | C10 | 1.829456 |
| C6 | H7 | 1.101218 |
| C6 | H9 | 1.099407 |
| C6 | H8 | 1.099539 |
| C10 | H12 | 1.100862 |
| C10 | H11 | 1.100833 |
| C10 | H13 | 1.099669 |
| C14 | H16 | 1.100708 |
| C14 | H17 | 1.099233 |
| C14 | H15 | 1.099513 |
| C18 | H21 | 1.099758 |
| C18 | H19 | 1.100682 |
| C18 | H20 | 1.099798 |
| C22 | H25 | 1.099311 |
| C22 | H24 | 1.101205 |
| C22 | H23 | 1.099573 |
| C26 | H27 | 1.099620 |
| C26 | H28 | 1.100677 |
| C26 | H29 | 1.099766 |
| C30 | O31 | 1.154843 |
| H32 | N37 | 1.009891 |
| H33 | N37 | 1.009922 |
| H34 | B36 | 1.217057 |
| H35 | B36 | 1.214317 |
| B36 | N37 | 1.422559 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41149397 | Eh |
| Nuclear Repulsion | 1322.42216029 | Eh |
| Electronic Energy | -2531.83365426 | Eh |
| One Electron Energy | -4321.64379627 | Eh |
| Two Electron Energy | 1789.81014201 | Eh |
| Potential Energy | -2352.10634103 | Eh |
| Kinetic Energy | 1142.69484707 | Eh |
| Virial Ratio | 2.05838536 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.48487 | -8.00993 | 0.47495 |
| y | 43.51828 | -43.09737 | 0.42091 |
| z | 40.60863 | -41.59776 | -0.98912 |
| μ [Debye] | 2.98713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41149397 | Eh |
| Dispersion correction | -0.04739383 | Eh |
| Final Single Point Energy | -1209.46344801 | Eh |
| Nuclear Repulsion | 1322.42216029 | Eh |
| Zero point vibrational energy | 0.317896 | Eh |
| Total enthalpy | -1209.12039893 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0381676 | Eh |
| Rotational entropy | 0.01571326 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07472693 | Eh |
| Final Gibbs free energy | -1209.19512586 | Eh |
Report data
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