GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-10-ts-c3-c4/3c-pipr3-10-ts-c3-c4-orcasp 3c-pipr3-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5012 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H31O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P24 | 2.252370 |
| Pd1 | O4 | 2.125806 |
| Pd1 | O2 | 2.009634 |
| Pd1 | H6 | 1.932595 |
| Pd1 | C7 | 2.199761 |
| O2 | H3 | 0.979288 |
| O4 | H5 | 0.979588 |
| H6 | C7 | 1.325229 |
| C7 | C8 | 1.400252 |
| C7 | C9 | 1.434039 |
| C8 | C12 | 1.424527 |
| C8 | H19 | 1.102084 |
| C9 | H17 | 1.101544 |
| C9 | C10 | 1.384827 |
| C10 | C11 | 1.428620 |
| C10 | H18 | 1.101826 |
| C11 | C12 | 1.444984 |
| C11 | C16 | 1.424924 |
| C12 | C13 | 1.426843 |
| C13 | H22 | 1.101527 |
| C13 | C14 | 1.386851 |
| C14 | C15 | 1.421739 |
| C14 | H23 | 1.100474 |
| C15 | C16 | 1.388117 |
| C15 | H20 | 1.100684 |
| C16 | H21 | 1.101338 |
| P24 | C45 | 1.876540 |
| P24 | C25 | 1.882011 |
| P24 | C35 | 1.869475 |
| C25 | C26 | 1.533756 |
| C25 | H34 | 1.110408 |
| C25 | C30 | 1.533761 |
| C26 | H28 | 1.108677 |
| C26 | H27 | 1.106539 |
| C26 | H29 | 1.109409 |
| C30 | H33 | 1.106949 |
| C30 | H32 | 1.110309 |
| C30 | H31 | 1.107843 |
| C35 | C36 | 1.531387 |
| C35 | C40 | 1.533912 |
| C35 | H44 | 1.111279 |
| C36 | H37 | 1.108458 |
| C36 | H39 | 1.109068 |
| C36 | H38 | 1.110314 |
| C40 | H43 | 1.106736 |
| C40 | H42 | 1.107247 |
| C40 | H41 | 1.110170 |
| C45 | H54 | 1.111912 |
| C45 | C46 | 1.534856 |
| C45 | C50 | 1.534399 |
| C46 | H49 | 1.109834 |
| C46 | H47 | 1.109864 |
| C46 | H48 | 1.107565 |
| C50 | H51 | 1.108735 |
| C50 | H53 | 1.109200 |
| C50 | H52 | 1.109822 |
Solvation input
| CPCM Dielectric | -0.01300433Eh |
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 | -1358.88617972 | Eh |
| Nuclear Repulsion | 2563.83424835 | Eh |
| Electronic Energy | -3922.72042807 | Eh |
| One Electron Energy | -7011.53494294 | Eh |
| Two Electron Energy | 3088.81451487 | Eh |
| Potential Energy | -2634.09079265 | Eh |
| Kinetic Energy | 1275.20461293 | Eh |
| Virial Ratio | 2.06562207 | |
| MP2 Energy | -1360.96087192 | Eh |
| Dispersion correction | -0.047351546 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.86980 | -53.47236 | 1.39744 |
| y | -95.11735 | 92.83596 | -2.28138 |
| z | -75.66263 | 74.18497 | -1.47766 |
| μ [Debye] | 7.76852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1358.88617972 | Eh |
| CPCM Dielectric | -0.01300433 | Eh |
| Nuclear Repulsion | 2563.83424835 | Eh |
| MP2 Energy | -1360.96087192 | Eh |
| Dispersion correction | -0.047351546 | Eh |
Report data
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