GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/DNEB_HEV/reaction_19 reaction-19-dneb-reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472896 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | H2 | 1.748942 |
| Os1 | P5 | 2.350876 |
| Os1 | H3 | 1.803381 |
| Os1 | P4 | 2.351453 |
| Os1 | H39 | 1.677748 |
| Os1 | C30 | 1.871698 |
| Os1 | H38 | 1.779811 |
| P4 | C26 | 1.825782 |
| P4 | C22 | 1.829098 |
| P4 | C18 | 1.829360 |
| P5 | C14 | 1.826257 |
| P5 | C6 | 1.828706 |
| P5 | C10 | 1.826587 |
| C6 | H7 | 1.101041 |
| C6 | H9 | 1.099193 |
| C6 | H8 | 1.099794 |
| C10 | H11 | 1.101633 |
| C10 | H12 | 1.100732 |
| C10 | H13 | 1.099479 |
| C14 | H16 | 1.100798 |
| C14 | H17 | 1.099366 |
| C14 | H15 | 1.099342 |
| C18 | H20 | 1.099901 |
| C18 | H21 | 1.099702 |
| C18 | H19 | 1.100601 |
| C22 | H25 | 1.099147 |
| C22 | H24 | 1.101019 |
| C22 | H23 | 1.099816 |
| C26 | H27 | 1.099869 |
| C26 | H28 | 1.100694 |
| C26 | H29 | 1.099814 |
| C30 | O31 | 1.154842 |
| H32 | N37 | 1.011340 |
| H33 | N37 | 1.011177 |
| H34 | B36 | 1.223072 |
| H35 | B36 | 1.222300 |
| B36 | N37 | 1.457598 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41016141 | Eh |
| Nuclear Repulsion | 1317.86596585 | Eh |
| Electronic Energy | -2527.27612726 | Eh |
| One Electron Energy | -4312.52151263 | Eh |
| Two Electron Energy | 1785.24538537 | Eh |
| Potential Energy | -2352.10043569 | Eh |
| Kinetic Energy | 1142.69027427 | Eh |
| Virial Ratio | 2.05838843 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.67225 | -8.41328 | 0.25898 |
| y | 34.13842 | -33.93684 | 0.20158 |
| z | 34.44623 | -35.36173 | -0.91550 |
| μ [Debye] | 2.47200 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41016141 | Eh |
| Dispersion correction | -0.04816737 | Eh |
| Final Single Point Energy | -1209.46295847 | Eh |
| Nuclear Repulsion | 1317.86596585 | Eh |
| Zero point vibrational energy | 0.3187574 | Eh |
| Total enthalpy | -1209.11609902 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03561154 | Eh |
| Rotational entropy | 0.01567533 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07213294 | Eh |
| Final Gibbs free energy | -1209.18605045 | Eh |
Report data
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