GENERAL INFO
| Title: | /9g-pet3/9g-pet3-18-t3-boh3 9g-pet3-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/324 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.014528 |
| Pd1 | P31 | 2.370074 |
| Pd1 | C12 | 2.019898 |
| Pd1 | O4 | 2.196130 |
| O2 | H3 | 0.978566 |
| O4 | H6 | 0.981846 |
| O4 | H5 | 1.004079 |
| O7 | B9 | 1.385804 |
| O7 | H8 | 0.973528 |
| B9 | O11 | 1.418419 |
| B9 | O10 | 1.344681 |
| O10 | H29 | 1.028639 |
| O11 | H30 | 0.976826 |
| C12 | C14 | 1.432888 |
| C12 | C13 | 1.394522 |
| C13 | C17 | 1.428118 |
| C13 | H24 | 1.103008 |
| C14 | C15 | 1.390167 |
| C14 | H22 | 1.103907 |
| C15 | C16 | 1.425059 |
| C15 | H23 | 1.102454 |
| C16 | C21 | 1.426091 |
| C16 | C17 | 1.443550 |
| C17 | C18 | 1.426867 |
| C18 | C19 | 1.386997 |
| C18 | H27 | 1.101596 |
| C19 | C20 | 1.422101 |
| C19 | H28 | 1.100878 |
| C20 | C21 | 1.387093 |
| C20 | H25 | 1.100680 |
| C21 | H26 | 1.101692 |
| P31 | C42 | 1.857317 |
| P31 | C32 | 1.858700 |
| P31 | C37 | 1.850664 |
| C32 | H51 | 1.110770 |
| C32 | H52 | 1.111603 |
| C32 | C33 | 1.530153 |
| C33 | H36 | 1.108750 |
| C33 | H35 | 1.108983 |
| C33 | H34 | 1.108013 |
| C37 | C38 | 1.526801 |
| C37 | H50 | 1.110007 |
| C37 | H49 | 1.110406 |
| C38 | H39 | 1.109079 |
| C38 | H41 | 1.109596 |
| C38 | H40 | 1.109260 |
| C42 | H47 | 1.111674 |
| C42 | C43 | 1.529998 |
| C42 | H48 | 1.111073 |
| C43 | H44 | 1.108594 |
| C43 | H45 | 1.108772 |
| C43 | H46 | 1.108710 |
Solvation input
| CPCM Dielectric | -0.01316512Eh |
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 | -1493.32938752 | Eh |
| Nuclear Repulsion | 2614.34127614 | Eh |
| Electronic Energy | -4107.67066365 | Eh |
| One Electron Energy | -7303.23698503 | Eh |
| Two Electron Energy | 3195.56632137 | Eh |
| Potential Energy | -2902.80805858 | Eh |
| Kinetic Energy | 1409.47867106 | Eh |
| Virial Ratio | 2.05949059 | |
| MP2 Energy | -1495.5190858 | Eh |
| Dispersion correction | -0.042245940 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.87336 | 14.57391 | 1.70056 |
| y | -40.44433 | 40.98795 | 0.54362 |
| z | -2.55696 | 1.38464 | -1.17232 |
| μ [Debye] | 5.42883 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1493.32938752 | Eh |
| CPCM Dielectric | -0.01316512 | Eh |
| Nuclear Repulsion | 2614.34127614 | Eh |
| MP2 Energy | -1495.5190858 | Eh |
| Dispersion correction | -0.042245940 | Eh |
Report data
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