GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-18-t3-boh3/3c-pipr3-18-t3-boh3-orcasp 3c-pipr3-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4996 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.985599 |
| Pd1 | C12 | 2.024803 |
| Pd1 | O4 | 2.198488 |
| Pd1 | P31 | 2.388319 |
| O2 | H3 | 0.978150 |
| O4 | H6 | 0.982037 |
| O4 | H5 | 1.003619 |
| O7 | B9 | 1.373418 |
| O7 | H8 | 0.973663 |
| B9 | O11 | 1.406396 |
| B9 | O10 | 1.354544 |
| O10 | H29 | 1.002876 |
| O11 | H30 | 0.974522 |
| C12 | C14 | 1.434517 |
| C12 | C13 | 1.395319 |
| C13 | C17 | 1.428304 |
| C13 | H24 | 1.102729 |
| C14 | H22 | 1.104998 |
| C14 | C15 | 1.389826 |
| C15 | H23 | 1.102451 |
| C15 | C16 | 1.424659 |
| C16 | C21 | 1.426022 |
| C16 | C17 | 1.443457 |
| C17 | C18 | 1.426941 |
| C18 | H27 | 1.101541 |
| C18 | C19 | 1.386998 |
| C19 | C20 | 1.422100 |
| C19 | H28 | 1.100897 |
| C20 | C21 | 1.387047 |
| C20 | H25 | 1.100692 |
| C21 | H26 | 1.101709 |
| P31 | C52 | 1.892064 |
| P31 | C32 | 1.883085 |
| P31 | C42 | 1.875576 |
| C32 | H41 | 1.112819 |
| C32 | C37 | 1.535230 |
| C32 | C33 | 1.534845 |
| C33 | H35 | 1.106660 |
| C33 | H34 | 1.110488 |
| C33 | H36 | 1.109165 |
| C37 | H39 | 1.105791 |
| C37 | H40 | 1.108986 |
| C37 | H38 | 1.110418 |
| C42 | C43 | 1.531538 |
| C42 | C47 | 1.534737 |
| C42 | H51 | 1.109857 |
| C43 | H45 | 1.110082 |
| C43 | H44 | 1.110466 |
| C43 | H46 | 1.108540 |
| C47 | H49 | 1.109811 |
| C47 | H50 | 1.105577 |
| C47 | H48 | 1.108594 |
| C52 | H61 | 1.113784 |
| C52 | C53 | 1.536162 |
| C52 | C57 | 1.538952 |
| C53 | H56 | 1.109943 |
| C53 | H54 | 1.110896 |
| C53 | H55 | 1.106869 |
| C57 | H58 | 1.110337 |
| C57 | H60 | 1.110336 |
| C57 | H59 | 1.105421 |
Solvation input
| CPCM Dielectric | -0.01409789Eh |
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 | -1610.84720114 | Eh |
| Nuclear Repulsion | 3172.06173107 | Eh |
| Electronic Energy | -4782.90893221 | Eh |
| One Electron Energy | -8573.94986174 | Eh |
| Two Electron Energy | 3791.04092953 | Eh |
| Potential Energy | -3137.25079197 | Eh |
| Kinetic Energy | 1526.40359083 | Eh |
| Virial Ratio | 2.05532194 | |
| MP2 Energy | -1613.28671547 | Eh |
| Dispersion correction | -0.050202506 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.60085 | -9.95596 | 1.64489 |
| y | -24.46513 | 23.94841 | -0.51672 |
| z | -1.10465 | -0.65808 | -1.76273 |
| μ [Debye] | 6.26741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1610.84720114 | Eh |
| CPCM Dielectric | -0.01409789 | Eh |
| Nuclear Repulsion | 3172.06173107 | Eh |
| MP2 Energy | -1613.28671547 | Eh |
| Dispersion correction | -0.050202506 | Eh |
Report data
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