GENERAL INFO
| Title: | /2f-pcpt3/2f-pcpt3-06-c2-h2o 2f-pcpt3-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1911 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.193481 |
| Pd1 | O2 | 2.172643 |
| Pd1 | P31 | 2.231876 |
| Pd1 | C12 | 1.976353 |
| O2 | B4 | 1.533097 |
| O2 | H3 | 0.976086 |
| B4 | O6 | 1.461862 |
| B4 | O7 | 1.529679 |
| B4 | O5 | 1.427551 |
| O5 | H29 | 0.971405 |
| O6 | H30 | 0.972919 |
| O7 | H8 | 0.976123 |
| O9 | H11 | 0.993261 |
| O9 | H10 | 0.977140 |
| C12 | C13 | 1.393828 |
| C12 | C14 | 1.430379 |
| C13 | H24 | 1.101243 |
| C13 | C17 | 1.428592 |
| C14 | C15 | 1.388128 |
| C14 | H22 | 1.100186 |
| C15 | C16 | 1.425805 |
| C15 | H23 | 1.102171 |
| C16 | C17 | 1.442764 |
| C16 | C21 | 1.425409 |
| C17 | C18 | 1.426646 |
| C18 | H27 | 1.101891 |
| C18 | C19 | 1.387255 |
| C19 | H28 | 1.100829 |
| C19 | C20 | 1.421710 |
| C20 | H25 | 1.100593 |
| C20 | C21 | 1.387524 |
| C21 | H26 | 1.101613 |
| P31 | C60 | 1.865972 |
| P31 | C32 | 1.864634 |
| P31 | C46 | 1.859366 |
| C32 | H45 | 1.109710 |
| C32 | C42 | 1.559805 |
| C32 | C33 | 1.561744 |
| C33 | H40 | 1.108852 |
| C33 | H41 | 1.107353 |
| C33 | C34 | 1.540361 |
| C34 | H36 | 1.111468 |
| C34 | C37 | 1.532749 |
| C34 | H35 | 1.109076 |
| C37 | H38 | 1.108182 |
| C37 | H39 | 1.112703 |
| C37 | C42 | 1.534143 |
| C42 | H44 | 1.106847 |
| C42 | H43 | 1.110188 |
| C46 | C48 | 1.555602 |
| C46 | H47 | 1.107396 |
| C46 | C57 | 1.562296 |
| C48 | H49 | 1.107292 |
| C48 | C50 | 1.538402 |
| C48 | H56 | 1.111652 |
| C50 | H51 | 1.111481 |
| C50 | H55 | 1.108783 |
| C50 | C52 | 1.534069 |
| C52 | H54 | 1.112321 |
| C52 | H53 | 1.108256 |
| C52 | C57 | 1.537657 |
| C57 | H58 | 1.107953 |
| C57 | H59 | 1.106477 |
| C60 | H61 | 1.112120 |
| C60 | C71 | 1.547222 |
| C60 | C62 | 1.563346 |
| C62 | H63 | 1.111462 |
| C62 | H64 | 1.107674 |
| C62 | C65 | 1.550810 |
| C65 | C67 | 1.536736 |
| C65 | H70 | 1.107739 |
| C65 | H66 | 1.113205 |
| C67 | C71 | 1.534645 |
| C67 | H68 | 1.111880 |
| C67 | H69 | 1.108640 |
| C71 | H72 | 1.108032 |
| C71 | H73 | 1.108714 |
Solvation input
| CPCM Dielectric | -0.01439700Eh |
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 | -1842.40360994 | Eh |
| Nuclear Repulsion | 4397.55000946 | Eh |
| Electronic Energy | -6239.95361940 | Eh |
| One Electron Energy | -11331.62313624 | Eh |
| Two Electron Energy | 5091.66951684 | Eh |
| Potential Energy | -3599.49240544 | Eh |
| Kinetic Energy | 1757.08879550 | Eh |
| Virial Ratio | 2.04855464 | |
| MP2 Energy | -1845.28784641 | Eh |
| Dispersion correction | -0.065822476 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.72051 | 16.37567 | 0.65516 |
| y | -92.69332 | 90.41628 | -2.27704 |
| z | 17.70002 | -16.02056 | 1.67946 |
| μ [Debye] | 7.38204 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.40360994 | Eh |
| CPCM Dielectric | -0.014397 | Eh |
| Nuclear Repulsion | 4397.55000946 | Eh |
| MP2 Energy | -1845.28784641 | Eh |
| Dispersion correction | -0.065822476 | Eh |
Report data
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