GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-13-t1/3e-pcy3-13-t1-orcasp 3e-pcy3-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4870 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H44BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.363588 |
| Pd1 | C9 | 2.312321 |
| Pd1 | O2 | 1.979700 |
| Pd1 | O4 | 2.102237 |
| Pd1 | P28 | 2.278779 |
| O2 | H3 | 0.978729 |
| O4 | H6 | 0.978116 |
| O4 | B7 | 1.585660 |
| O5 | B7 | 1.451626 |
| O5 | H26 | 0.971939 |
| B7 | O8 | 1.442452 |
| B7 | C9 | 1.648346 |
| O8 | H27 | 0.973453 |
| C9 | C11 | 1.441668 |
| C9 | C10 | 1.418207 |
| C10 | H21 | 1.104223 |
| C10 | C14 | 1.440896 |
| C11 | C12 | 1.379423 |
| C11 | H19 | 1.100406 |
| C12 | C13 | 1.435144 |
| C12 | H20 | 1.102107 |
| C13 | C18 | 1.423360 |
| C13 | C14 | 1.439836 |
| C14 | C15 | 1.421161 |
| C15 | H24 | 1.101295 |
| C15 | C16 | 1.390627 |
| C16 | H25 | 1.100567 |
| C16 | C17 | 1.418058 |
| C17 | H22 | 1.100522 |
| C17 | C18 | 1.389907 |
| C18 | H23 | 1.101319 |
| P28 | C63 | 1.869204 |
| P28 | C29 | 1.858059 |
| P28 | C46 | 1.854148 |
| C29 | H42 | 1.113587 |
| C29 | C43 | 1.538501 |
| C29 | C30 | 1.540735 |
| C30 | H41 | 1.109753 |
| C30 | H40 | 1.110433 |
| C30 | C31 | 1.534752 |
| C31 | H33 | 1.113357 |
| C31 | C34 | 1.534714 |
| C31 | H32 | 1.110061 |
| C34 | H36 | 1.113582 |
| C34 | C37 | 1.534127 |
| C34 | H35 | 1.110050 |
| C37 | H38 | 1.113167 |
| C37 | H39 | 1.110245 |
| C37 | C43 | 1.536735 |
| C43 | H45 | 1.109971 |
| C43 | H44 | 1.112001 |
| C46 | H62 | 1.115083 |
| C46 | C47 | 1.539708 |
| C46 | C59 | 1.538371 |
| C47 | H49 | 1.108309 |
| C47 | H48 | 1.112882 |
| C47 | C50 | 1.533983 |
| C50 | H58 | 1.112232 |
| C50 | C52 | 1.533589 |
| C50 | H51 | 1.110269 |
| C52 | C55 | 1.534007 |
| C52 | H53 | 1.113986 |
| C52 | H54 | 1.110285 |
| C55 | H56 | 1.110446 |
| C55 | H57 | 1.112872 |
| C55 | C59 | 1.537534 |
| C59 | H61 | 1.109077 |
| C59 | H60 | 1.112108 |
| C63 | C64 | 1.540745 |
| C63 | H76 | 1.114466 |
| C63 | C77 | 1.543982 |
| C64 | H65 | 1.109571 |
| C64 | H66 | 1.110061 |
| C64 | C67 | 1.535232 |
| C67 | C70 | 1.532388 |
| C67 | H68 | 1.110429 |
| C67 | H69 | 1.114375 |
| C70 | H71 | 1.112492 |
| C70 | C72 | 1.532813 |
| C70 | H75 | 1.110223 |
| C72 | H73 | 1.114127 |
| C72 | C77 | 1.533555 |
| C72 | H74 | 1.110233 |
| C77 | H79 | 1.109827 |
| C77 | H78 | 1.112000 |
Solvation input
| CPCM Dielectric | -0.01336774Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1883.64804723 | Eh |
| Nuclear Repulsion | 4747.86073264 | Eh |
| Electronic Energy | -6631.50877987 | Eh |
| One Electron Energy | -12084.05883031 | Eh |
| Two Electron Energy | 5452.55005045 | Eh |
| Potential Energy | -3681.60854274 | Eh |
| Kinetic Energy | 1797.96049551 | Eh |
| Virial Ratio | 2.04765819 | |
| MP2 Energy | -1886.65074499 | Eh |
| Dispersion correction | -0.069138561 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 68.81486 | -67.23682 | 1.57804 |
| y | 38.15534 | -38.25210 | -0.09676 |
| z | 59.18023 | -58.63984 | 0.54039 |
| μ [Debye] | 4.24685 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1883.64804723 | Eh |
| CPCM Dielectric | -0.01336774 | Eh |
| Nuclear Repulsion | 4747.86073264 | Eh |
| MP2 Energy | -1886.65074499 | Eh |
| Dispersion correction | -0.069138561 | Eh |
Report data
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