GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-54-cw-ref/3e-pcy3-54-cw-ref-orcasp 3e-pcy3-54-cw-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4814 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C18H37O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P9 | 2.207539 |
| Pd1 | O4 | 2.227313 |
| Pd1 | O2 | 2.003363 |
| Pd1 | O6 | 2.053361 |
| O2 | H3 | 0.978472 |
| O4 | H8 | 1.041275 |
| O4 | H5 | 0.977653 |
| O6 | H7 | 0.977914 |
| P9 | C10 | 1.864300 |
| P9 | C44 | 1.865878 |
| P9 | C27 | 1.854476 |
| C10 | H26 | 1.115060 |
| C10 | C23 | 1.538580 |
| C10 | C11 | 1.539723 |
| C11 | H12 | 1.111886 |
| C11 | H13 | 1.110834 |
| C11 | C14 | 1.534531 |
| C14 | H22 | 1.113200 |
| C14 | H15 | 1.110156 |
| C14 | C16 | 1.534179 |
| C16 | H17 | 1.113660 |
| C16 | H18 | 1.110090 |
| C16 | C19 | 1.533853 |
| C19 | C23 | 1.537223 |
| C19 | H20 | 1.110260 |
| C19 | H21 | 1.113040 |
| C23 | H24 | 1.111484 |
| C23 | H25 | 1.108889 |
| C27 | H40 | 1.114147 |
| C27 | C41 | 1.539521 |
| C27 | C28 | 1.536356 |
| C28 | C30 | 1.536968 |
| C28 | H39 | 1.112609 |
| C28 | H29 | 1.110096 |
| C30 | H32 | 1.110406 |
| C30 | C33 | 1.534234 |
| C30 | H31 | 1.113019 |
| C33 | H35 | 1.113911 |
| C33 | H34 | 1.110245 |
| C33 | C36 | 1.534430 |
| C36 | H38 | 1.110242 |
| C36 | H37 | 1.112919 |
| C36 | C41 | 1.534514 |
| C41 | H42 | 1.108765 |
| C41 | H43 | 1.110846 |
| C44 | C45 | 1.542568 |
| C44 | H60 | 1.114640 |
| C44 | C57 | 1.541305 |
| C45 | C48 | 1.533800 |
| C45 | H46 | 1.112843 |
| C45 | H47 | 1.109572 |
| C48 | H49 | 1.110164 |
| C48 | H56 | 1.113907 |
| C48 | C50 | 1.532610 |
| C50 | H51 | 1.113039 |
| C50 | C52 | 1.532668 |
| C50 | H55 | 1.110259 |
| C52 | H54 | 1.114122 |
| C52 | C57 | 1.534786 |
| C52 | H53 | 1.110104 |
| C57 | H59 | 1.109231 |
| C57 | H58 | 1.111351 |
Solvation input
| CPCM Dielectric | -0.00996918Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1399.58836488 | Eh |
| Nuclear Repulsion | 2733.63230282 | Eh |
| Electronic Energy | -4133.22066769 | Eh |
| One Electron Energy | -7408.55372460 | Eh |
| Two Electron Energy | 3275.33305691 | Eh |
| Potential Energy | -2715.46930857 | Eh |
| Kinetic Energy | 1315.88094370 | Eh |
| Virial Ratio | 2.06361322 | |
| MP2 Energy | -1401.74114005 | Eh |
| Dispersion correction | -0.047609659 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 88.13495 | -86.72383 | 1.41112 |
| y | 72.29499 | -71.25854 | 1.03645 |
| z | 109.61206 | -108.62904 | 0.98302 |
| μ [Debye] | 5.10377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.58836488 | Eh |
| CPCM Dielectric | -0.00996918 | Eh |
| Nuclear Repulsion | 2733.63230282 | Eh |
| MP2 Energy | -1401.74114005 | Eh |
| Dispersion correction | -0.047609659 | Eh |
Report data
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