GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-03-c1/3e-pcy3-03-c1-orcasp 3e-pcy3-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4890 |
| 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 | O2 | 2.013893 |
| Pd1 | P28 | 2.269305 |
| Pd1 | C9 | 2.282640 |
| Pd1 | O4 | 2.114400 |
| Pd1 | C10 | 2.350509 |
| O2 | H3 | 0.979477 |
| O4 | B7 | 1.574693 |
| O4 | H6 | 0.978694 |
| O5 | B7 | 1.445458 |
| O5 | H27 | 0.973115 |
| B7 | C9 | 1.657848 |
| B7 | O8 | 1.437468 |
| O8 | H26 | 0.971395 |
| C9 | C11 | 1.442580 |
| C9 | C10 | 1.421222 |
| C10 | H21 | 1.104347 |
| C10 | C14 | 1.445115 |
| C11 | H19 | 1.101141 |
| C11 | C12 | 1.376667 |
| C12 | H20 | 1.102221 |
| C12 | C13 | 1.437917 |
| C13 | C18 | 1.421728 |
| C13 | C14 | 1.437296 |
| C14 | C15 | 1.419529 |
| C15 | C16 | 1.392367 |
| C15 | H24 | 1.101123 |
| C16 | H25 | 1.100536 |
| C16 | C17 | 1.416560 |
| C17 | C18 | 1.391898 |
| C17 | H22 | 1.100536 |
| C18 | H23 | 1.101434 |
| P28 | C63 | 1.871090 |
| P28 | C29 | 1.863238 |
| P28 | C46 | 1.874611 |
| C29 | H42 | 1.112674 |
| C29 | C43 | 1.537285 |
| C29 | C30 | 1.541571 |
| C30 | C31 | 1.534924 |
| C30 | H40 | 1.110323 |
| C30 | H41 | 1.109210 |
| C31 | C34 | 1.534649 |
| C31 | H33 | 1.113346 |
| C31 | H32 | 1.109949 |
| C34 | H35 | 1.110094 |
| C34 | H36 | 1.113715 |
| C34 | C37 | 1.534291 |
| C37 | H39 | 1.110328 |
| C37 | C43 | 1.537378 |
| C37 | H38 | 1.113061 |
| C43 | H45 | 1.109969 |
| C43 | H44 | 1.112105 |
| C46 | C47 | 1.541319 |
| C46 | H62 | 1.110987 |
| C46 | C59 | 1.542112 |
| C47 | C50 | 1.534661 |
| C47 | H49 | 1.108741 |
| C47 | H48 | 1.110919 |
| C50 | H51 | 1.110170 |
| C50 | C52 | 1.532349 |
| C50 | H58 | 1.110067 |
| C52 | H54 | 1.110190 |
| C52 | H53 | 1.113758 |
| C52 | C55 | 1.532371 |
| C55 | H57 | 1.112908 |
| C55 | H56 | 1.110324 |
| C55 | C59 | 1.536839 |
| C59 | H60 | 1.111315 |
| C59 | H61 | 1.107917 |
| C63 | H76 | 1.113280 |
| C63 | C64 | 1.539426 |
| C63 | C77 | 1.540448 |
| C64 | H66 | 1.109480 |
| C64 | H65 | 1.108881 |
| C64 | C67 | 1.535544 |
| C67 | H68 | 1.109986 |
| C67 | C70 | 1.533162 |
| C67 | H69 | 1.114115 |
| C70 | H71 | 1.112988 |
| C70 | H75 | 1.110178 |
| C70 | C72 | 1.532742 |
| C72 | H73 | 1.113778 |
| C72 | C77 | 1.533303 |
| C72 | H74 | 1.110505 |
| C77 | H78 | 1.113009 |
| C77 | H79 | 1.109333 |
Solvation input
| CPCM Dielectric | -0.01525374Eh |
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 | -1883.63589189 | Eh |
| Nuclear Repulsion | 4854.60924698 | Eh |
| Electronic Energy | -6738.24513887 | Eh |
| One Electron Energy | -12295.82206197 | Eh |
| Two Electron Energy | 5557.57692310 | Eh |
| Potential Energy | -3681.60284874 | Eh |
| Kinetic Energy | 1797.96695685 | Eh |
| Virial Ratio | 2.04764767 | |
| MP2 Energy | -1886.64536616 | Eh |
| Dispersion correction | -0.072015229 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.90416 | -19.12027 | 0.78389 |
| y | 107.11447 | -104.87187 | 2.24261 |
| z | -100.23972 | 97.26176 | -2.97796 |
| μ [Debye] | 9.68288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1883.63589189 | Eh |
| CPCM Dielectric | -0.01525374 | Eh |
| Nuclear Repulsion | 4854.60924698 | Eh |
| MP2 Energy | -1886.64536616 | Eh |
| Dispersion correction | -0.072015229 | Eh |
Report data
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