GENERAL INFO
| Title: | /3a-pph3/3a-pph3-16-t2-h2o/3a-pph3-16-t2-h2o-orcasp 3a-pph3-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5186 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.020349 |
| Pd1 | C12 | 2.011434 |
| Pd1 | O2 | 2.169102 |
| Pd1 | P31 | 2.403991 |
| O2 | H3 | 0.974255 |
| O2 | B4 | 1.415336 |
| B4 | O6 | 1.374600 |
| B4 | O5 | 1.348093 |
| O5 | H29 | 1.016818 |
| O6 | H30 | 0.973470 |
| O7 | H8 | 0.978406 |
| O9 | H11 | 0.976945 |
| O9 | H10 | 1.010561 |
| C12 | C14 | 1.429343 |
| C12 | C13 | 1.392720 |
| C13 | C17 | 1.428320 |
| C13 | H24 | 1.102250 |
| C14 | C15 | 1.389413 |
| C14 | H22 | 1.101928 |
| C15 | C16 | 1.425274 |
| C15 | H23 | 1.102316 |
| C16 | C21 | 1.426063 |
| C16 | C17 | 1.443252 |
| C17 | C18 | 1.426773 |
| C18 | H27 | 1.101558 |
| C18 | C19 | 1.386966 |
| C19 | H28 | 1.100884 |
| C19 | C20 | 1.422022 |
| C20 | H25 | 1.100722 |
| C20 | C21 | 1.387155 |
| C21 | H26 | 1.101691 |
| P31 | C43 | 1.843735 |
| P31 | C54 | 1.838310 |
| P31 | C32 | 1.838214 |
| C32 | C33 | 1.409039 |
| C32 | C41 | 1.409849 |
| C33 | C35 | 1.403123 |
| C33 | H34 | 1.102817 |
| C35 | H36 | 1.100578 |
| C35 | C37 | 1.403843 |
| C37 | H38 | 1.100748 |
| C37 | C39 | 1.405215 |
| C39 | H40 | 1.100739 |
| C39 | C41 | 1.402395 |
| C41 | H42 | 1.100972 |
| C43 | C44 | 1.414795 |
| C43 | C52 | 1.409167 |
| C44 | C46 | 1.402900 |
| C44 | H45 | 1.103473 |
| C46 | H47 | 1.100837 |
| C46 | C48 | 1.405564 |
| C48 | H51 | 1.100668 |
| C48 | C49 | 1.403225 |
| C49 | C52 | 1.404579 |
| C49 | H50 | 1.100803 |
| C52 | H53 | 1.100030 |
| C54 | C55 | 1.408563 |
| C54 | C63 | 1.413286 |
| C55 | H56 | 1.100116 |
| C55 | C57 | 1.404629 |
| C57 | H58 | 1.100771 |
| C57 | C59 | 1.402956 |
| C59 | H60 | 1.100579 |
| C59 | C61 | 1.405348 |
| C61 | C63 | 1.401007 |
| C61 | H62 | 1.100597 |
| C63 | H64 | 1.101480 |
Solvation input
| CPCM Dielectric | -0.01903022Eh |
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 | -1949.25085865 | Eh |
| Nuclear Repulsion | 4349.40170548 | Eh |
| Electronic Energy | -6298.65256413 | Eh |
| One Electron Energy | -11379.43361528 | Eh |
| Two Electron Energy | 5080.78105115 | Eh |
| Potential Energy | -3812.67883549 | Eh |
| Kinetic Energy | 1863.42797684 | Eh |
| Virial Ratio | 2.04605645 | |
| MP2 Energy | -1952.21951855 | Eh |
| Dispersion correction | -0.061595591 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.96608 | 40.44479 | -2.52129 |
| y | -13.41440 | 12.70048 | -0.71392 |
| z | 12.17888 | -13.40189 | -1.22301 |
| μ [Debye] | 7.35030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1949.25085865 | Eh |
| CPCM Dielectric | -0.01903022 | Eh |
| Nuclear Repulsion | 4349.40170548 | Eh |
| MP2 Energy | -1952.21951855 | Eh |
| Dispersion correction | -0.061595591 | Eh |
Report data
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