GENERAL INFO
| Title: | /9g-pet3/9g-pet3-09-c3/9g-pet3-09-c3-orcasp 9g-pet3-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2854 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.239398 |
| Pd1 | O4 | 2.071482 |
| Pd1 | P24 | 2.236801 |
| Pd1 | C7 | 1.976721 |
| O2 | H6 | 1.068969 |
| O2 | H3 | 0.977064 |
| O4 | H5 | 0.976325 |
| C7 | C8 | 1.393977 |
| C7 | C9 | 1.430651 |
| C8 | H19 | 1.102366 |
| C8 | C12 | 1.428714 |
| C9 | C10 | 1.387511 |
| C9 | H17 | 1.100681 |
| C10 | C11 | 1.426078 |
| C10 | H18 | 1.102202 |
| C11 | C16 | 1.425253 |
| C11 | C12 | 1.442869 |
| C12 | C13 | 1.426731 |
| C13 | H22 | 1.101836 |
| C13 | C14 | 1.387436 |
| C14 | C15 | 1.421515 |
| C14 | H23 | 1.100890 |
| C15 | C16 | 1.387662 |
| C15 | H20 | 1.100627 |
| C16 | H21 | 1.101699 |
| P24 | C35 | 1.857903 |
| P24 | C30 | 1.850802 |
| P24 | C25 | 1.850915 |
| C25 | H45 | 1.110206 |
| C25 | H44 | 1.110829 |
| C25 | C26 | 1.528656 |
| C26 | H27 | 1.108803 |
| C26 | H29 | 1.109223 |
| C26 | H28 | 1.108327 |
| C30 | H41 | 1.110758 |
| C30 | C31 | 1.529250 |
| C30 | H40 | 1.109931 |
| C31 | H32 | 1.109051 |
| C31 | H33 | 1.109665 |
| C31 | H34 | 1.108456 |
| C35 | C36 | 1.528450 |
| C35 | H43 | 1.110541 |
| C35 | H42 | 1.109977 |
| C36 | H39 | 1.108970 |
| C36 | H38 | 1.108599 |
| C36 | H37 | 1.108954 |
Solvation input
| CPCM Dielectric | -0.01410190Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1241.42065491 | Eh |
| Nuclear Repulsion | 1981.19383036 | Eh |
| Electronic Energy | -3222.61448527 | Eh |
| One Electron Energy | -5691.50426635 | Eh |
| Two Electron Energy | 2468.88978109 | Eh |
| Potential Energy | -2399.69105213 | Eh |
| Kinetic Energy | 1158.27039722 | Eh |
| Virial Ratio | 2.07178830 | |
| MP2 Energy | -1243.24501939 | Eh |
| Dispersion correction | -0.037916069 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -70.12813 | 71.18692 | 1.05879 |
| y | 87.07737 | -84.37568 | 2.70169 |
| z | -15.58996 | 15.63701 | 0.04705 |
| μ [Debye] | 7.37663 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1241.42065491 | Eh |
| CPCM Dielectric | -0.0141019 | Eh |
| Nuclear Repulsion | 1981.19383036 | Eh |
| MP2 Energy | -1243.24501939 | Eh |
| Dispersion correction | -0.037916069 | Eh |
Report data
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