GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-18-t3-boh3/3f-pcy2tbu-18-t3-boh3-orcasp 3f-pcy2tbu-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4738 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.022143 |
| Pd1 | O2 | 1.986301 |
| Pd1 | O4 | 2.210900 |
| Pd1 | P31 | 2.415925 |
| O2 | H3 | 0.978077 |
| O4 | H5 | 1.004192 |
| O4 | H6 | 0.982192 |
| O7 | B9 | 1.405609 |
| O7 | H8 | 0.974582 |
| B9 | O11 | 1.354183 |
| B9 | O10 | 1.374158 |
| O10 | H29 | 0.973664 |
| O11 | H30 | 1.003012 |
| C12 | C13 | 1.395022 |
| C12 | C14 | 1.434161 |
| C13 | C17 | 1.428537 |
| C13 | H24 | 1.102352 |
| C14 | H22 | 1.104483 |
| C14 | C15 | 1.390015 |
| C15 | H23 | 1.102425 |
| C15 | C16 | 1.424772 |
| C16 | C21 | 1.426097 |
| C16 | C17 | 1.443480 |
| C17 | C18 | 1.426960 |
| C18 | C19 | 1.386981 |
| C18 | H27 | 1.101577 |
| C19 | C20 | 1.422119 |
| C19 | H28 | 1.100894 |
| C20 | H25 | 1.100678 |
| C20 | C21 | 1.387037 |
| C21 | H26 | 1.101688 |
| P31 | C45 | 1.879256 |
| P31 | C32 | 1.922347 |
| P31 | C62 | 1.881292 |
| C32 | C37 | 1.541217 |
| C32 | C41 | 1.537698 |
| C32 | C33 | 1.542935 |
| C33 | H36 | 1.107719 |
| C33 | H34 | 1.106771 |
| C33 | H35 | 1.111434 |
| C37 | H39 | 1.111017 |
| C37 | H38 | 1.108445 |
| C37 | H40 | 1.108546 |
| C41 | H43 | 1.111157 |
| C41 | H44 | 1.107557 |
| C41 | H42 | 1.108065 |
| C45 | C58 | 1.538303 |
| C45 | H61 | 1.111628 |
| C45 | C46 | 1.544190 |
| C46 | H47 | 1.111802 |
| C46 | C49 | 1.534572 |
| C46 | H48 | 1.110336 |
| C49 | H50 | 1.110343 |
| C49 | H57 | 1.113272 |
| C49 | C51 | 1.533858 |
| C51 | H52 | 1.113857 |
| C51 | H53 | 1.110319 |
| C51 | C54 | 1.533387 |
| C54 | C58 | 1.536979 |
| C54 | H55 | 1.110536 |
| C54 | H56 | 1.113354 |
| C58 | H59 | 1.112185 |
| C58 | H60 | 1.108821 |
| C62 | C76 | 1.543165 |
| C62 | H63 | 1.112922 |
| C62 | C64 | 1.542878 |
| C64 | H66 | 1.110184 |
| C64 | C67 | 1.535628 |
| C64 | H65 | 1.107481 |
| C67 | H69 | 1.110428 |
| C67 | H68 | 1.113715 |
| C67 | C70 | 1.531907 |
| C70 | C71 | 1.531544 |
| C70 | H75 | 1.113986 |
| C70 | H74 | 1.110315 |
| C71 | H73 | 1.110643 |
| C71 | H72 | 1.113514 |
| C71 | C76 | 1.534391 |
| C76 | H78 | 1.110740 |
| C76 | H77 | 1.107698 |
Solvation input
| CPCM Dielectric | -0.01450029Eh |
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 | -1882.73246387 | Eh |
| Nuclear Repulsion | 4490.27604652 | Eh |
| Electronic Energy | -6373.00851039 | Eh |
| One Electron Energy | -11570.59998803 | Eh |
| Two Electron Energy | 5197.59147764 | Eh |
| Potential Energy | -3679.82953497 | Eh |
| Kinetic Energy | 1797.09707111 | Eh |
| Virial Ratio | 2.04765207 | |
| MP2 Energy | -1885.70968236 | Eh |
| Dispersion correction | -0.065632099 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.98428 | -70.20494 | 1.77934 |
| y | 9.61408 | -8.51196 | 1.10212 |
| z | 12.59120 | -11.28432 | 1.30687 |
| μ [Debye] | 6.27193 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1882.73246387 | Eh |
| CPCM Dielectric | -0.01450029 | Eh |
| Nuclear Repulsion | 4490.27604652 | Eh |
| MP2 Energy | -1885.70968236 | Eh |
| Dispersion correction | -0.065632099 | Eh |
Report data
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