GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-22-c5/3g-ptbu2cy-22-c5-orcasp 3g-ptbu2cy-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4676 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.139010 |
| Pd1 | P31 | 2.291175 |
| Pd1 | C10 | 1.978365 |
| O2 | B4 | 1.357562 |
| H3 | O27 | 1.020729 |
| B4 | O5 | 1.404925 |
| B4 | O6 | 1.407449 |
| O5 | H29 | 0.976454 |
| O6 | H30 | 0.980437 |
| O7 | H8 | 0.982968 |
| O7 | H9 | 0.986526 |
| C10 | C11 | 1.393669 |
| C10 | C12 | 1.427678 |
| C11 | C15 | 1.427762 |
| C11 | H22 | 1.101491 |
| C12 | C13 | 1.389657 |
| C12 | H20 | 1.099050 |
| C13 | C14 | 1.424310 |
| C13 | H21 | 1.101981 |
| C14 | C19 | 1.425835 |
| C14 | C15 | 1.443495 |
| C15 | C16 | 1.427120 |
| C16 | H25 | 1.101333 |
| C16 | C17 | 1.386875 |
| C17 | C18 | 1.422127 |
| C17 | H26 | 1.100755 |
| C18 | H23 | 1.100564 |
| C18 | C19 | 1.387048 |
| C19 | H24 | 1.101559 |
| O27 | H28 | 0.987271 |
| P31 | C45 | 1.923941 |
| P31 | C32 | 1.924156 |
| P31 | C58 | 1.883350 |
| C32 | C33 | 1.544986 |
| C32 | C41 | 1.538259 |
| C32 | C37 | 1.540083 |
| C33 | H35 | 1.104622 |
| C33 | H34 | 1.110819 |
| C33 | H36 | 1.108821 |
| C37 | H40 | 1.106479 |
| C37 | H38 | 1.106179 |
| C37 | H39 | 1.110722 |
| C41 | H44 | 1.105813 |
| C41 | H42 | 1.110922 |
| C41 | H43 | 1.106209 |
| C45 | C54 | 1.540493 |
| C45 | C50 | 1.542997 |
| C45 | C46 | 1.543134 |
| C46 | H47 | 1.110197 |
| C46 | H48 | 1.107564 |
| C46 | H49 | 1.104362 |
| C50 | H51 | 1.106374 |
| C50 | H53 | 1.110247 |
| C50 | H52 | 1.105523 |
| C54 | H57 | 1.110798 |
| C54 | H55 | 1.105846 |
| C54 | H56 | 1.105193 |
| C58 | C59 | 1.543079 |
| C58 | H74 | 1.113036 |
| C58 | C71 | 1.542248 |
| C59 | C62 | 1.534438 |
| C59 | H61 | 1.111622 |
| C59 | H60 | 1.105529 |
| C62 | H70 | 1.112075 |
| C62 | H63 | 1.109816 |
| C62 | C64 | 1.532428 |
| C64 | C67 | 1.533066 |
| C64 | H66 | 1.110095 |
| C64 | H65 | 1.113718 |
| C67 | H68 | 1.110357 |
| C67 | H69 | 1.113315 |
| C67 | C71 | 1.538850 |
| C71 | H72 | 1.109517 |
| C71 | H73 | 1.105895 |
Solvation input
| CPCM Dielectric | -0.01409388Eh |
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 | -1805.54805521 | Eh |
| Nuclear Repulsion | 4323.45427974 | Eh |
| Electronic Energy | -6129.00233495 | Eh |
| One Electron Energy | -11132.42647036 | Eh |
| Two Electron Energy | 5003.42413540 | Eh |
| Potential Energy | -3525.89225704 | Eh |
| Kinetic Energy | 1720.34420183 | Eh |
| Virial Ratio | 2.04952721 | |
| MP2 Energy | -1808.39655951 | Eh |
| Dispersion correction | -0.068242747 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 82.22697 | -81.14510 | 1.08187 |
| y | -74.06567 | 70.86020 | -3.20546 |
| z | 57.17108 | -56.58827 | 0.58282 |
| μ [Debye] | 8.72585 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.54805521 | Eh |
| CPCM Dielectric | -0.01409388 | Eh |
| Nuclear Repulsion | 4323.45427974 | Eh |
| MP2 Energy | -1808.39655951 | Eh |
| Dispersion correction | -0.068242747 | Eh |
Report data
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