GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-48-c-ref/3m-cyjohnphos-48-c-ref-orcasp 3m-cyjohnphos-48-c-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4234 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C18 | 2.260094 |
| Pd1 | O2 | 2.019089 |
| Pd1 | C17 | 2.278109 |
| Pd1 | P6 | 2.258102 |
| Pd1 | O4 | 1.987116 |
| O2 | H3 | 0.975148 |
| O4 | H5 | 0.987704 |
| P6 | C28 | 1.869260 |
| P6 | C45 | 1.858934 |
| P6 | C13 | 1.831576 |
| H7 | C8 | 1.100386 |
| C8 | C11 | 1.404384 |
| C8 | C10 | 1.401837 |
| H9 | C10 | 1.100469 |
| C10 | C13 | 1.409113 |
| C11 | C14 | 1.401583 |
| C11 | H12 | 1.100604 |
| C13 | C15 | 1.416526 |
| C14 | C15 | 1.411546 |
| C14 | H16 | 1.100650 |
| C15 | C17 | 1.503483 |
| C17 | C24 | 1.438168 |
| C17 | C18 | 1.444160 |
| C18 | C20 | 1.427291 |
| C18 | H19 | 1.100730 |
| C20 | C25 | 1.389461 |
| C20 | H27 | 1.100589 |
| H21 | C23 | 1.099943 |
| H22 | C24 | 1.100315 |
| C23 | C25 | 1.420869 |
| C23 | C24 | 1.385537 |
| C25 | H26 | 1.100318 |
| C28 | H29 | 1.112477 |
| C28 | C30 | 1.543866 |
| C28 | C42 | 1.543696 |
| C30 | H31 | 1.114338 |
| C30 | H32 | 1.109386 |
| C30 | C33 | 1.534139 |
| C33 | H34 | 1.110166 |
| C33 | H35 | 1.114344 |
| C33 | C36 | 1.533289 |
| C36 | H40 | 1.109984 |
| C36 | H41 | 1.115025 |
| C36 | C37 | 1.533125 |
| C37 | H38 | 1.110433 |
| C37 | H39 | 1.113437 |
| C37 | C42 | 1.535303 |
| C42 | H43 | 1.113180 |
| C42 | H44 | 1.111850 |
| C45 | H46 | 1.114383 |
| C45 | C59 | 1.540866 |
| C45 | C47 | 1.536100 |
| C47 | H48 | 1.109566 |
| C47 | C50 | 1.537378 |
| C47 | H49 | 1.112467 |
| C50 | H52 | 1.110420 |
| C50 | H51 | 1.112898 |
| C50 | C53 | 1.533671 |
| C53 | H57 | 1.113764 |
| C53 | H58 | 1.110235 |
| C53 | C54 | 1.533730 |
| C54 | H56 | 1.110109 |
| C54 | C59 | 1.534205 |
| C54 | H55 | 1.112511 |
| C59 | H60 | 1.109634 |
| C59 | H61 | 1.113642 |
Solvation input
| CPCM Dielectric | -0.01732029Eh |
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 | -1550.07678994 | Eh |
| Nuclear Repulsion | 3404.19090023 | Eh |
| Electronic Energy | -4954.26769017 | Eh |
| One Electron Energy | -8946.78378608 | Eh |
| Two Electron Energy | 3992.51609591 | Eh |
| Potential Energy | -3015.59299021 | Eh |
| Kinetic Energy | 1465.51620027 | Eh |
| Virial Ratio | 2.05770021 | |
| MP2 Energy | -1552.5004827 | Eh |
| Dispersion correction | -0.057742787 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.38599 | -59.18416 | -0.79817 |
| y | 83.64791 | -81.11370 | 2.53421 |
| z | -48.01113 | 45.41086 | -2.60027 |
| μ [Debye] | 9.44944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1550.07678994 | Eh |
| CPCM Dielectric | -0.01732029 | Eh |
| Nuclear Repulsion | 3404.19090023 | Eh |
| MP2 Energy | -1552.5004827 | Eh |
| Dispersion correction | -0.057742787 | Eh |
Report data
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