GENERAL INFO
| Title: | P2_OIA_1_OIA1_Ph3PO_gas_product_C18H15OP_hess_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488777 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C18H15OP |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | P2 | 1.492228 |
| P2 | C3 | 1.813114 |
| P2 | C9 | 1.813243 |
| P2 | C15 | 1.813158 |
| C3 | C4 | 1.390942 |
| C3 | C8 | 1.392688 |
| C4 | C5 | 1.387100 |
| C4 | H21 | 1.082974 |
| C5 | H22 | 1.082004 |
| C5 | C6 | 1.386750 |
| C6 | H23 | 1.082159 |
| C6 | C7 | 1.387735 |
| C7 | H24 | 1.081940 |
| C7 | C8 | 1.385478 |
| C8 | H25 | 1.082483 |
| C9 | C10 | 1.392191 |
| C9 | C14 | 1.391489 |
| C10 | H26 | 1.082411 |
| C10 | C11 | 1.385818 |
| C11 | C12 | 1.387629 |
| C11 | H27 | 1.081952 |
| C12 | H28 | 1.082171 |
| C12 | C13 | 1.387014 |
| C13 | H29 | 1.081973 |
| C13 | C14 | 1.386674 |
| C14 | H30 | 1.083103 |
| C15 | C16 | 1.391190 |
| C15 | C20 | 1.392537 |
| C16 | H31 | 1.083100 |
| C16 | C17 | 1.387014 |
| C17 | C18 | 1.386798 |
| C17 | H32 | 1.082009 |
| C18 | H33 | 1.082180 |
| C18 | C19 | 1.387764 |
| C19 | C20 | 1.385477 |
| C19 | H34 | 1.081954 |
| C20 | H35 | 1.082511 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1109.47892953659539 | Eh |
| Nuclear Repulsion | 1585.23924904138676 | Eh |
| Electronic Energy | -2694.71817857798214 | Eh |
| One Electron Energy | -4663.53524374376138 | Eh |
| Two Electron Energy | 1968.81706516577947 | Eh |
| Potential Energy | -2212.29452496583554 | Eh |
| Kinetic Energy | 1102.81559542924015 | Eh |
| Virial Ratio | 2.00604211087962 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.460955663 | 0.354890140 | -0.106065523 |
| y | 1.120135321 | -0.859812435 | 0.260322886 |
| z | 6.993945829 | -5.381956014 | 1.611989815 |
| μ [Debye] | 4.159183970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1109.47892954 | Eh |
| Dispersion correction | -0.02856154 | Eh |
| Final Single Point Energy | -1109.45964548 | Eh |
| Nuclear Repulsion | 1585.23924904 | Eh |
| Zero point vibrational energy | 0.28749652 | Eh |
| Total enthalpy | -1109.15489463 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02357528 | Eh |
| Rotational entropy | 0.01611007 | Eh |
| Translational entropy | 0.02032079 | Eh |
| Final entropy | 0.06000614 | Eh |
| Final Gibbs free energy | -1109.21490078 | Eh |
Report data
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