GENERAL INFO
| Title: | P2_OIA_1_OIA1_Ph3PO_gas_product_C18H15OP_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488779 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C18H15OP |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | P2 | 1.492229 |
| P2 | C3 | 1.813114 |
| P2 | C9 | 1.813242 |
| P2 | C15 | 1.813158 |
| C3 | C4 | 1.390941 |
| C3 | C8 | 1.392689 |
| C4 | C5 | 1.387101 |
| C4 | H21 | 1.082974 |
| C5 | H22 | 1.082004 |
| C5 | C6 | 1.386749 |
| C6 | H23 | 1.082159 |
| C6 | C7 | 1.387736 |
| C7 | H24 | 1.081940 |
| C7 | C8 | 1.385478 |
| C8 | H25 | 1.082483 |
| C9 | C10 | 1.392191 |
| C9 | C14 | 1.391490 |
| C10 | H26 | 1.082412 |
| C10 | C11 | 1.385817 |
| C11 | C12 | 1.387630 |
| C11 | H27 | 1.081952 |
| C12 | H28 | 1.082171 |
| C12 | C13 | 1.387013 |
| C13 | H29 | 1.081973 |
| C13 | C14 | 1.386673 |
| C14 | H30 | 1.083103 |
| C15 | C16 | 1.391190 |
| C15 | C20 | 1.392537 |
| C16 | H31 | 1.083101 |
| C16 | C17 | 1.387014 |
| C17 | C18 | 1.386798 |
| C17 | H32 | 1.082009 |
| C18 | H33 | 1.082180 |
| C18 | C19 | 1.387764 |
| C19 | C20 | 1.385476 |
| C19 | H34 | 1.081953 |
| C20 | H35 | 1.082511 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1109.08848657940598 | Eh |
| Nuclear Repulsion | 1585.23924856207395 | Eh |
| Electronic Energy | -2694.32772506841047 | Eh |
| One Electron Energy | -4663.59962388753229 | Eh |
| Two Electron Energy | 1969.27189881912159 | Eh |
| Potential Energy | -2215.81796918712007 | Eh |
| Kinetic Energy | 1106.72948260771409 | Eh |
| Virial Ratio | 2.00213150910748 | |
| MP2 Energy | -1110.77874984 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.460955650 | 0.349197064 | -0.111758586 |
| y | 1.120135334 | -0.844138176 | 0.275997158 |
| z | 6.993945829 | -5.293675761 | 1.700270068 |
| μ [Debye] | 4.387516442 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1109.08848658 | Eh |
| Dispersion correction | -0.03632761 | Eh |
| Final Single Point Energy | -1110.81507745 | Eh |
| Nuclear Repulsion | 1585.23924856 | Eh |
| MP2 Energy | -1110.77874984 | Eh |
Report data
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