GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-05-c2/3d-pcpt3-05-c2-orcasp 3d-pcpt3-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4954 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.194445 |
| Pd1 | O2 | 2.161584 |
| Pd1 | P28 | 2.235929 |
| Pd1 | C9 | 1.977663 |
| O2 | B4 | 1.547331 |
| O2 | H3 | 0.976496 |
| B4 | O6 | 1.439347 |
| B4 | O5 | 1.432593 |
| B4 | O7 | 1.540720 |
| O5 | H27 | 0.971566 |
| O6 | H26 | 0.972042 |
| O7 | H8 | 0.977116 |
| C9 | C11 | 1.430261 |
| C9 | C10 | 1.393943 |
| C10 | H21 | 1.101388 |
| C10 | C14 | 1.427923 |
| C11 | H19 | 1.100698 |
| C11 | C12 | 1.388595 |
| C12 | C13 | 1.425454 |
| C12 | H20 | 1.102202 |
| C13 | C18 | 1.425579 |
| C13 | C14 | 1.443069 |
| C14 | C15 | 1.426871 |
| C15 | H24 | 1.101809 |
| C15 | C16 | 1.387068 |
| C16 | H25 | 1.100833 |
| C16 | C17 | 1.421890 |
| C17 | H22 | 1.100599 |
| C17 | C18 | 1.387366 |
| C18 | H23 | 1.101646 |
| P28 | C57 | 1.865013 |
| P28 | C29 | 1.868080 |
| P28 | C43 | 1.861793 |
| C29 | C39 | 1.556696 |
| C29 | H42 | 1.109383 |
| C29 | C30 | 1.563682 |
| C30 | C31 | 1.542024 |
| C30 | H37 | 1.108694 |
| C30 | H38 | 1.107394 |
| C31 | H33 | 1.111191 |
| C31 | H32 | 1.108882 |
| C31 | C34 | 1.533129 |
| C34 | C39 | 1.533308 |
| C34 | H35 | 1.108301 |
| C34 | H36 | 1.113515 |
| C39 | H41 | 1.105937 |
| C39 | H40 | 1.110395 |
| C43 | H44 | 1.107213 |
| C43 | C54 | 1.562229 |
| C43 | C45 | 1.555622 |
| C45 | H46 | 1.107243 |
| C45 | C47 | 1.537793 |
| C45 | H53 | 1.111606 |
| C47 | H48 | 1.111524 |
| C47 | H52 | 1.108725 |
| C47 | C49 | 1.533913 |
| C49 | H50 | 1.108317 |
| C49 | C54 | 1.537839 |
| C49 | H51 | 1.112309 |
| C54 | H56 | 1.105708 |
| C54 | H55 | 1.107852 |
| C57 | C68 | 1.546222 |
| C57 | H58 | 1.112178 |
| C57 | C59 | 1.563869 |
| C59 | C62 | 1.548502 |
| C59 | H61 | 1.108289 |
| C59 | H60 | 1.110045 |
| C62 | H67 | 1.108019 |
| C62 | C64 | 1.535950 |
| C62 | H63 | 1.108377 |
| C64 | H66 | 1.108703 |
| C64 | H65 | 1.112566 |
| C64 | C68 | 1.534094 |
| C68 | H69 | 1.108262 |
| C68 | H70 | 1.107156 |
Solvation input
| CPCM Dielectric | -0.01448269Eh |
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 | -1766.14305006 | Eh |
| Nuclear Repulsion | 4107.21494285 | Eh |
| Electronic Energy | -5873.35799291 | Eh |
| One Electron Energy | -10646.51956207 | Eh |
| Two Electron Energy | 4773.16156916 | Eh |
| Potential Energy | -3447.14511109 | Eh |
| Kinetic Energy | 1681.00206103 | Eh |
| Virial Ratio | 2.05064895 | |
| MP2 Energy | -1768.90384584 | Eh |
| Dispersion correction | -0.063012690 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.63265 | 23.68901 | 0.05636 |
| y | -99.02114 | 96.34524 | -2.67590 |
| z | 13.75567 | -12.98289 | 0.77279 |
| μ [Debye] | 7.08101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.14305006 | Eh |
| CPCM Dielectric | -0.01448269 | Eh |
| Nuclear Repulsion | 4107.21494285 | Eh |
| MP2 Energy | -1768.90384584 | Eh |
| Dispersion correction | -0.063012690 | Eh |
Report data
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