GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-11-c4/3d-pcpt3-11-c4-orcasp 3d-pcpt3-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4942 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.986866 |
| Pd1 | O4 | 2.039959 |
| Pd1 | C8 | 2.263238 |
| Pd1 | C7 | 2.263738 |
| Pd1 | P24 | 2.321956 |
| O2 | H3 | 0.988913 |
| O4 | H5 | 0.978654 |
| H6 | C7 | 1.100475 |
| C7 | C9 | 1.439300 |
| C7 | C8 | 1.419263 |
| C8 | C12 | 1.445414 |
| C8 | H19 | 1.099985 |
| C9 | C10 | 1.377406 |
| C9 | H17 | 1.100457 |
| C10 | C11 | 1.439357 |
| C10 | H18 | 1.101689 |
| C11 | C16 | 1.420482 |
| C11 | C12 | 1.437266 |
| C12 | C13 | 1.418316 |
| C13 | H22 | 1.100950 |
| C13 | C14 | 1.393079 |
| C14 | C15 | 1.415315 |
| C14 | H23 | 1.100374 |
| C15 | H20 | 1.100337 |
| C15 | C16 | 1.392447 |
| C16 | H21 | 1.101412 |
| P24 | C25 | 1.868989 |
| P24 | C39 | 1.873882 |
| P24 | C53 | 1.862271 |
| C25 | H38 | 1.111640 |
| C25 | C35 | 1.563988 |
| C25 | C26 | 1.551005 |
| C26 | H33 | 1.104487 |
| C26 | C27 | 1.535431 |
| C26 | H34 | 1.108571 |
| C27 | H29 | 1.113310 |
| C27 | H28 | 1.108999 |
| C27 | C30 | 1.534955 |
| C30 | H31 | 1.108656 |
| C30 | C35 | 1.542438 |
| C30 | H32 | 1.108253 |
| C35 | H36 | 1.109912 |
| C35 | H37 | 1.108722 |
| C39 | C41 | 1.560559 |
| C39 | C50 | 1.558783 |
| C39 | H40 | 1.108864 |
| C41 | C43 | 1.540583 |
| C41 | H42 | 1.107583 |
| C41 | H49 | 1.108182 |
| C43 | H44 | 1.111521 |
| C43 | H48 | 1.109753 |
| C43 | C45 | 1.532967 |
| C45 | H47 | 1.113010 |
| C45 | H46 | 1.108468 |
| C45 | C50 | 1.534107 |
| C50 | H52 | 1.108445 |
| C50 | H51 | 1.110191 |
| C53 | C64 | 1.560335 |
| C53 | C55 | 1.543186 |
| C53 | H54 | 1.108467 |
| C55 | H56 | 1.109895 |
| C55 | C58 | 1.532775 |
| C55 | H57 | 1.104811 |
| C58 | H63 | 1.111074 |
| C58 | C60 | 1.538134 |
| C58 | H59 | 1.108715 |
| C60 | C64 | 1.552925 |
| C60 | H61 | 1.108264 |
| C60 | H62 | 1.110196 |
| C64 | H66 | 1.109329 |
| C64 | H65 | 1.107416 |
Solvation input
| CPCM Dielectric | -0.01296015Eh |
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 | -1590.42471569 | Eh |
| Nuclear Repulsion | 3658.57760359 | Eh |
| Electronic Energy | -5249.00231928 | Eh |
| One Electron Energy | -9508.82574295 | Eh |
| Two Electron Energy | 4259.82342367 | Eh |
| Potential Energy | -3096.15723079 | Eh |
| Kinetic Energy | 1505.73251510 | Eh |
| Virial Ratio | 2.05624651 | |
| MP2 Energy | -1592.9446018 | Eh |
| Dispersion correction | -0.060778282 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -102.75747 | 101.36694 | -1.39052 |
| y | -18.93019 | 17.57890 | -1.35129 |
| z | 79.33560 | -76.43020 | 2.90540 |
| μ [Debye] | 8.87843 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1590.42471569 | Eh |
| CPCM Dielectric | -0.01296015 | Eh |
| Nuclear Repulsion | 3658.57760359 | Eh |
| MP2 Energy | -1592.9446018 | Eh |
| Dispersion correction | -0.060778282 | Eh |
Report data
This HTML file
