GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-24-t5/3d-pcpt3-24-t5-orcasp 3d-pcpt3-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4916 |
| 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 | C10 | 2.055959 |
| Pd1 | O2 | 2.167504 |
| Pd1 | O27 | 1.983955 |
| Pd1 | P31 | 2.365977 |
| O2 | H3 | 0.975144 |
| O2 | B4 | 1.474117 |
| B4 | O6 | 1.400334 |
| B4 | O5 | 1.408203 |
| B4 | O7 | 1.774779 |
| O5 | H30 | 0.972616 |
| O6 | H29 | 0.972319 |
| O7 | H8 | 1.011503 |
| O7 | H9 | 0.979460 |
| C10 | C11 | 1.399785 |
| C10 | C12 | 1.436640 |
| C11 | C15 | 1.427787 |
| C11 | H22 | 1.104741 |
| C12 | C13 | 1.387753 |
| C12 | H20 | 1.102177 |
| C13 | H21 | 1.102352 |
| C13 | C14 | 1.425698 |
| C14 | C15 | 1.443447 |
| C14 | C19 | 1.425628 |
| C15 | C16 | 1.426953 |
| C16 | C17 | 1.386938 |
| C16 | H25 | 1.101759 |
| C17 | H26 | 1.100758 |
| C17 | C18 | 1.421990 |
| C18 | C19 | 1.387320 |
| C18 | H23 | 1.100618 |
| C19 | H24 | 1.101527 |
| O27 | H28 | 0.976831 |
| P31 | C60 | 1.854827 |
| P31 | C46 | 1.862484 |
| P31 | C32 | 1.865647 |
| C32 | H45 | 1.110730 |
| C32 | C33 | 1.562634 |
| C32 | C42 | 1.557348 |
| C33 | H40 | 1.108393 |
| C33 | C34 | 1.538472 |
| C33 | H41 | 1.109048 |
| C34 | H36 | 1.108597 |
| C34 | C37 | 1.533020 |
| C34 | H35 | 1.111594 |
| C37 | H38 | 1.112664 |
| C37 | H39 | 1.108753 |
| C37 | C42 | 1.535426 |
| C42 | H43 | 1.107954 |
| C42 | H44 | 1.111263 |
| C46 | C48 | 1.562430 |
| C46 | H47 | 1.112106 |
| C46 | C57 | 1.546304 |
| C48 | H49 | 1.108381 |
| C48 | C50 | 1.549940 |
| C48 | H56 | 1.108679 |
| C50 | H51 | 1.108261 |
| C50 | C52 | 1.536337 |
| C50 | H55 | 1.109380 |
| C52 | C57 | 1.533894 |
| C52 | H53 | 1.112384 |
| C52 | H54 | 1.108558 |
| C57 | H59 | 1.108221 |
| C57 | H58 | 1.108151 |
| C60 | C71 | 1.553716 |
| C60 | H61 | 1.107523 |
| C60 | C62 | 1.558748 |
| C62 | H63 | 1.109750 |
| C62 | H64 | 1.109579 |
| C62 | C65 | 1.541532 |
| C65 | H66 | 1.112360 |
| C65 | H70 | 1.108773 |
| C65 | C67 | 1.535551 |
| C67 | C71 | 1.536484 |
| C67 | H68 | 1.112059 |
| C67 | H69 | 1.108887 |
| C71 | H72 | 1.106663 |
| C71 | H73 | 1.108494 |
Solvation input
| CPCM Dielectric | -0.01361937Eh |
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 | -1842.34864889 | Eh |
| Nuclear Repulsion | 4279.82931388 | Eh |
| Electronic Energy | -6122.17796277 | Eh |
| One Electron Energy | -11096.68284448 | Eh |
| Two Electron Energy | 4974.50488171 | Eh |
| Potential Energy | -3599.30129485 | Eh |
| Kinetic Energy | 1756.95264596 | Eh |
| Virial Ratio | 2.04860461 | |
| MP2 Energy | -1845.2262016 | Eh |
| Dispersion correction | -0.062614607 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.51188 | 41.65642 | -0.85546 |
| y | 5.73566 | -5.20063 | 0.53503 |
| z | -20.20587 | 19.46970 | -0.73616 |
| μ [Debye] | 3.17471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.34864889 | Eh |
| CPCM Dielectric | -0.01361937 | Eh |
| Nuclear Repulsion | 4279.82931388 | Eh |
| MP2 Energy | -1845.2262016 | Eh |
| Dispersion correction | -0.062614607 | Eh |
Report data
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