GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-26-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472683 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H17BCuO3P |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 1.974432 |
| Cu1 | P19 | 2.166259 |
| Cu1 | C2 | 2.001939 |
| Cu1 | B3 | 2.057553 |
| C2 | C14 | 1.494514 |
| C2 | H17 | 1.098693 |
| C2 | C12 | 1.493913 |
| B3 | O5 | 1.384692 |
| B3 | O4 | 1.375976 |
| O4 | C6 | 1.421014 |
| O5 | C7 | 1.422449 |
| C6 | C7 | 1.531679 |
| C6 | H10 | 1.100260 |
| C6 | H11 | 1.104678 |
| C7 | H9 | 1.100085 |
| C7 | H8 | 1.103891 |
| C12 | O13 | 1.205555 |
| C12 | H18 | 1.120482 |
| C14 | H15 | 1.093651 |
| C14 | H16 | 1.097307 |
| P19 | C28 | 1.831756 |
| P19 | C20 | 1.827988 |
| P19 | C24 | 1.829428 |
| C20 | H21 | 1.099636 |
| C20 | H22 | 1.100803 |
| C20 | H23 | 1.099562 |
| C24 | H27 | 1.100991 |
| C24 | H25 | 1.099731 |
| C24 | H26 | 1.099032 |
| C28 | H30 | 1.099384 |
| C28 | H29 | 1.101609 |
| C28 | H31 | 1.099360 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.76250883 | Eh |
| Nuclear Repulsion | 1486.04035639 | Eh |
| Electronic Energy | -4031.80286522 | Eh |
| One Electron Energy | -6485.01611777 | Eh |
| Two Electron Energy | 2453.21325255 | Eh |
| Potential Energy | -5081.78385514 | Eh |
| Kinetic Energy | 2536.02134631 | Eh |
| Virial Ratio | 2.00384112 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.11823 | -5.88000 | 2.23823 |
| y | 12.01593 | -10.43853 | 1.57740 |
| z | 2.42773 | -2.31495 | 0.11278 |
| μ [Debye] | 6.96591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.76250883 | Eh |
| Dispersion correction | -0.03377052 | Eh |
| Final Single Point Energy | -2545.79627935 | Eh |
| Nuclear Repulsion | 1486.04035639 | Eh |
| Zero point vibrational energy | 0.24755278 | Eh |
| Total enthalpy | -2545.52952705 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02800046 | Eh |
| Rotational entropy | 0.01542665 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06368687 | Eh |
| Final Gibbs free energy | -2545.59321393 | Eh |
Report data
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