GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome13-t1/3h-ptbu3-6ome13-t1-orcasp 3h_ptbu3_6ome13_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5578 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.286973 |
| Pd1 | O4 | 2.107895 |
| Pd1 | O2 | 1.978682 |
| Pd1 | P27 | 2.340310 |
| O2 | H3 | 0.980223 |
| O4 | H6 | 0.976674 |
| O4 | B7 | 1.574007 |
| O5 | B7 | 1.451321 |
| O5 | H25 | 0.971951 |
| B7 | C9 | 1.652078 |
| B7 | O8 | 1.441005 |
| O8 | H26 | 0.973455 |
| C9 | C11 | 1.441324 |
| C9 | C10 | 1.417620 |
| C10 | H21 | 1.103881 |
| C10 | C14 | 1.431881 |
| C11 | H19 | 1.100561 |
| C11 | C12 | 1.381908 |
| C12 | C13 | 1.437138 |
| C12 | H20 | 1.102173 |
| C13 | C18 | 1.422221 |
| C13 | C14 | 1.437743 |
| C14 | C15 | 1.423207 |
| C15 | H23 | 1.101096 |
| C15 | C16 | 1.382836 |
| C16 | H24 | 1.099473 |
| C16 | C17 | 1.426396 |
| C17 | O67 | 1.359293 |
| C17 | C18 | 1.396911 |
| C18 | H22 | 1.098399 |
| P27 | C28 | 1.939040 |
| P27 | C54 | 1.942441 |
| P27 | C41 | 1.938725 |
| C28 | C37 | 1.543108 |
| C28 | C29 | 1.540087 |
| C28 | C33 | 1.546737 |
| C29 | H31 | 1.106518 |
| C29 | H32 | 1.111010 |
| C29 | H30 | 1.104438 |
| C33 | H35 | 1.111216 |
| C33 | H34 | 1.106784 |
| C33 | H36 | 1.102263 |
| C37 | H40 | 1.105455 |
| C37 | H39 | 1.110716 |
| C37 | H38 | 1.107844 |
| C41 | C46 | 1.541300 |
| C41 | C50 | 1.540281 |
| C41 | C42 | 1.540608 |
| C42 | H44 | 1.108010 |
| C42 | H45 | 1.104708 |
| C42 | H43 | 1.110641 |
| C46 | H48 | 1.101957 |
| C46 | H49 | 1.107559 |
| C46 | H47 | 1.110666 |
| C50 | H53 | 1.105286 |
| C50 | H51 | 1.111219 |
| C50 | H52 | 1.104649 |
| C54 | C59 | 1.542186 |
| C54 | C55 | 1.547587 |
| C54 | C63 | 1.539763 |
| C55 | H58 | 1.111569 |
| C55 | H57 | 1.103277 |
| C55 | H56 | 1.109640 |
| C59 | H61 | 1.106107 |
| C59 | H62 | 1.110798 |
| C59 | H60 | 1.106190 |
| C63 | H65 | 1.106113 |
| C63 | H64 | 1.105533 |
| C63 | H66 | 1.110892 |
| O67 | C68 | 1.415142 |
| C68 | H70 | 1.113149 |
| C68 | H71 | 1.105646 |
| C68 | H69 | 1.113241 |
Solvation input
| CPCM Dielectric | -0.01548469Eh |
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 | -1766.29858227 | Eh |
| Nuclear Repulsion | 4042.22619182 | Eh |
| Electronic Energy | -5808.52477408 | Eh |
| One Electron Energy | -10519.98545842 | Eh |
| Two Electron Energy | 4711.46068434 | Eh |
| Potential Energy | -3447.51310883 | Eh |
| Kinetic Energy | 1681.21452657 | Eh |
| Virial Ratio | 2.05060868 | |
| MP2 Energy | -1769.05672797 | Eh |
| Dispersion correction | -0.063019441 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.63051 | -25.48176 | 1.14874 |
| y | -45.16343 | 44.24762 | -0.91582 |
| z | -4.12859 | 3.59034 | -0.53826 |
| μ [Debye] | 3.97696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.29858227 | Eh |
| CPCM Dielectric | -0.01548469 | Eh |
| Nuclear Repulsion | 4042.22619182 | Eh |
| MP2 Energy | -1769.05672797 | Eh |
| Dispersion correction | -0.063019441 | Eh |
Report data
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