GENERAL INFO
| Title: | P2_OIA_1_OIA1_Ph3P_gas_reagent_C18H15P_hess_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488774 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C18H15P |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C2 | 1.717622 |
| P1 | C8 | 1.716888 |
| P1 | C14 | 1.716907 |
| C2 | C7 | 1.415912 |
| C2 | C3 | 1.415901 |
| C3 | C4 | 1.374701 |
| C3 | H20 | 1.082510 |
| C4 | H21 | 1.081062 |
| C4 | C5 | 1.395950 |
| C5 | H22 | 1.082385 |
| C5 | C6 | 1.395965 |
| C6 | C7 | 1.374684 |
| C6 | H23 | 1.081061 |
| C7 | H24 | 1.082501 |
| C8 | C9 | 1.416077 |
| C8 | C13 | 1.416178 |
| C9 | C10 | 1.374513 |
| C9 | H25 | 1.082497 |
| C10 | H26 | 1.081035 |
| C10 | C11 | 1.396185 |
| C11 | H27 | 1.082386 |
| C11 | C12 | 1.395990 |
| C12 | H28 | 1.081042 |
| C12 | C13 | 1.374509 |
| C13 | H29 | 1.082444 |
| C14 | C19 | 1.416056 |
| C14 | C15 | 1.416142 |
| C15 | H30 | 1.082472 |
| C15 | C16 | 1.374536 |
| C16 | H31 | 1.081043 |
| C16 | C17 | 1.395968 |
| C17 | H32 | 1.082390 |
| C17 | C18 | 1.396175 |
| C18 | C19 | 1.374526 |
| C18 | H33 | 1.081043 |
| C19 | H34 | 1.082500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1033.71649695390693 | Eh |
| Nuclear Repulsion | 1404.72676657393072 | Eh |
| Electronic Energy | -2438.44326352783719 | Eh |
| One Electron Energy | -4159.22667580716097 | Eh |
| Two Electron Energy | 1720.78341227932356 | Eh |
| Potential Energy | -2061.42446073649444 | Eh |
| Kinetic Energy | 1027.70796378258729 | Eh |
| Virial Ratio | 2.00584653752142 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.001236613 | 0.001166064 | -0.000070549 |
| y | 0.021619537 | -0.036029315 | -0.014409779 |
| z | -0.003669884 | 0.003672194 | 0.000002310 |
| μ [Debye] | 0.036627186 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1033.71649695 | Eh |
| Dispersion correction | -0.02673992 | Eh |
| Final Single Point Energy | -1033.69906649 | Eh |
| Nuclear Repulsion | 1404.72676657 | Eh |
| Zero point vibrational energy | 0.28323897 | Eh |
| Total enthalpy | -1033.39943498 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02166335 | Eh |
| Rotational entropy | 0.01610141 | Eh |
| Translational entropy | 0.02023694 | Eh |
| Final entropy | 0.05800169 | Eh |
| Final Gibbs free energy | -1033.45743668 | Eh |
Report data
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