GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome15-t2/3h-ptbu3-6ome15-t2-orcasp 3h_ptbu3_6ome15_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5574 |
| 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 | 2.014365 |
| Pd1 | O4 | 2.197382 |
| Pd1 | O2 | 1.980563 |
| Pd1 | P27 | 2.472905 |
| O2 | H3 | 0.977675 |
| O4 | H6 | 0.977157 |
| O4 | B7 | 1.406535 |
| O5 | B7 | 1.353273 |
| O5 | H26 | 0.990174 |
| B7 | O8 | 1.372307 |
| O8 | H25 | 0.973755 |
| C9 | C11 | 1.431865 |
| C9 | C10 | 1.398876 |
| C10 | C14 | 1.428638 |
| C10 | H21 | 1.103040 |
| C11 | H19 | 1.101331 |
| C11 | C12 | 1.387984 |
| C12 | H20 | 1.102400 |
| C12 | C13 | 1.426875 |
| C13 | C18 | 1.426390 |
| C13 | C14 | 1.440101 |
| C14 | C15 | 1.427694 |
| C15 | H23 | 1.101307 |
| C15 | C16 | 1.381546 |
| C16 | C17 | 1.428210 |
| C16 | H24 | 1.099761 |
| C17 | C18 | 1.393644 |
| C17 | O67 | 1.363024 |
| C18 | H22 | 1.098617 |
| P27 | C41 | 1.940884 |
| P27 | C54 | 1.944564 |
| P27 | C28 | 1.946968 |
| C28 | C29 | 1.541437 |
| C28 | C33 | 1.544724 |
| C28 | C37 | 1.538992 |
| C29 | H32 | 1.104354 |
| C29 | H31 | 1.111167 |
| C29 | H30 | 1.108262 |
| C33 | H34 | 1.110637 |
| C33 | H36 | 1.106672 |
| C33 | H35 | 1.109677 |
| C37 | H39 | 1.104326 |
| C37 | H38 | 1.111788 |
| C37 | H40 | 1.105978 |
| C41 | C50 | 1.538690 |
| C41 | C42 | 1.546479 |
| C41 | C46 | 1.543861 |
| C42 | H44 | 1.102786 |
| C42 | H45 | 1.111520 |
| C42 | H43 | 1.109180 |
| C46 | H49 | 1.107967 |
| C46 | H47 | 1.110987 |
| C46 | H48 | 1.105927 |
| C50 | H52 | 1.106502 |
| C50 | H51 | 1.111280 |
| C50 | H53 | 1.105499 |
| C54 | C55 | 1.541295 |
| C54 | C59 | 1.546090 |
| C54 | C63 | 1.538176 |
| C55 | H57 | 1.105964 |
| C55 | H58 | 1.110632 |
| C55 | H56 | 1.105252 |
| C59 | H61 | 1.111317 |
| C59 | H60 | 1.102797 |
| C59 | H62 | 1.110003 |
| C63 | H65 | 1.105300 |
| C63 | H64 | 1.105753 |
| C63 | H66 | 1.111577 |
| O67 | C68 | 1.413067 |
| C68 | H69 | 1.113775 |
| C68 | H70 | 1.105963 |
| C68 | H71 | 1.113863 |
Solvation input
| CPCM Dielectric | -0.01580470Eh |
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 | -1766.31458264 | Eh |
| Nuclear Repulsion | 3870.14488349 | Eh |
| Electronic Energy | -5636.45946613 | Eh |
| One Electron Energy | -10175.30502092 | Eh |
| Two Electron Energy | 4538.84555479 | Eh |
| Potential Energy | -3447.55880761 | Eh |
| Kinetic Energy | 1681.24422497 | Eh |
| Virial Ratio | 2.05059964 | |
| MP2 Energy | -1769.06602392 | Eh |
| Dispersion correction | -0.060886636 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.69051 | -10.85761 | 1.83290 |
| y | 2.36507 | -0.15612 | 2.20895 |
| z | -19.49321 | 19.56647 | 0.07326 |
| μ [Debye] | 7.29826 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.31458264 | Eh |
| CPCM Dielectric | -0.0158047 | Eh |
| Nuclear Repulsion | 3870.14488349 | Eh |
| MP2 Energy | -1769.06602392 | Eh |
| Dispersion correction | -0.060886636 | Eh |
Report data
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