GENERAL INFO
| Title: | /9h-pme3/9h-pme3-20-ts-t3-t4 9h-pme3-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/260 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C13H19O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.996091 |
| Pd1 | P24 | 2.258323 |
| Pd1 | H5 | 1.934086 |
| Pd1 | O4 | 2.114899 |
| Pd1 | C7 | 2.206259 |
| O2 | H3 | 0.977008 |
| O4 | H5 | 1.290863 |
| O4 | H6 | 0.979128 |
| H5 | C7 | 1.385712 |
| C7 | C9 | 1.434685 |
| C7 | C8 | 1.399742 |
| C8 | C12 | 1.425422 |
| C8 | H19 | 1.103608 |
| C9 | C10 | 1.385162 |
| C9 | H17 | 1.101745 |
| C10 | C11 | 1.428019 |
| C10 | H18 | 1.101965 |
| C11 | C16 | 1.425165 |
| C11 | C12 | 1.444410 |
| C12 | C13 | 1.426721 |
| C13 | H22 | 1.101527 |
| C13 | C14 | 1.386651 |
| C14 | H23 | 1.100606 |
| C14 | C15 | 1.421809 |
| C15 | C16 | 1.387705 |
| C15 | H20 | 1.100735 |
| C16 | H21 | 1.101379 |
| P24 | C25 | 1.832763 |
| P24 | C33 | 1.832692 |
| P24 | C29 | 1.838006 |
| C25 | H26 | 1.107155 |
| C25 | H27 | 1.108220 |
| C25 | H28 | 1.108852 |
| C29 | H32 | 1.109063 |
| C29 | H30 | 1.107452 |
| C29 | H31 | 1.107358 |
| C33 | H35 | 1.108929 |
| C33 | H34 | 1.107983 |
| C33 | H36 | 1.107056 |
Solvation input
| CPCM Dielectric | -0.01270495Eh |
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 | -1123.83773541 | Eh |
| Nuclear Repulsion | 1483.54397117 | Eh |
| Electronic Energy | -2607.38170658 | Eh |
| One Electron Energy | -4541.24032216 | Eh |
| Two Electron Energy | 1933.85861558 | Eh |
| Potential Energy | -2165.05501819 | Eh |
| Kinetic Energy | 1041.21728278 | Eh |
| Virial Ratio | 2.07934987 | |
| MP2 Energy | -1125.41471756 | Eh |
| Dispersion correction | -0.028674440 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.79983 | 19.09367 | 1.29384 |
| y | 59.89494 | -60.79380 | -0.89887 |
| z | -36.26809 | 36.49976 | 0.23167 |
| μ [Debye] | 4.04749 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1123.83773541 | Eh |
| CPCM Dielectric | -0.01270495 | Eh |
| Nuclear Repulsion | 1483.54397117 | Eh |
| MP2 Energy | -1125.41471756 | Eh |
| Dispersion correction | -0.028674440 | Eh |
Report data
This HTML file
