GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-06-c2-h2o 9e-pcbu3-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/461 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.236965 |
| Pd1 | O7 | 2.205737 |
| Pd1 | O2 | 2.167077 |
| Pd1 | C17 | 1.973656 |
| O2 | H3 | 0.974914 |
| O2 | B4 | 1.534529 |
| B4 | O6 | 1.448231 |
| B4 | O7 | 1.534156 |
| B4 | O5 | 1.434953 |
| O5 | H29 | 0.971726 |
| O6 | H30 | 0.973209 |
| O7 | H8 | 0.975775 |
| O9 | H11 | 0.993918 |
| O9 | H10 | 0.976233 |
| H12 | C14 | 1.101241 |
| H13 | C15 | 1.102042 |
| C14 | C17 | 1.429101 |
| C14 | C15 | 1.388762 |
| C15 | C18 | 1.425449 |
| H16 | C19 | 1.101620 |
| C17 | C20 | 1.392640 |
| C18 | C21 | 1.443903 |
| C18 | C19 | 1.425839 |
| C19 | C22 | 1.387182 |
| C20 | C21 | 1.428080 |
| C20 | H24 | 1.102433 |
| C21 | C25 | 1.427116 |
| C22 | H23 | 1.100588 |
| C22 | C26 | 1.421962 |
| C25 | H27 | 1.101454 |
| C25 | C26 | 1.387006 |
| C26 | H28 | 1.100815 |
| P31 | C54 | 1.851584 |
| P31 | C43 | 1.848657 |
| P31 | C32 | 1.848142 |
| C32 | C33 | 1.555505 |
| C32 | H42 | 1.109514 |
| C32 | C39 | 1.552913 |
| C33 | H38 | 1.108062 |
| C33 | H37 | 1.110149 |
| C33 | C34 | 1.550685 |
| C34 | H35 | 1.108111 |
| C34 | H36 | 1.108414 |
| C34 | C39 | 1.550734 |
| C39 | H40 | 1.107833 |
| C39 | H41 | 1.106046 |
| C43 | C51 | 1.554515 |
| C43 | H50 | 1.111801 |
| C43 | C44 | 1.556898 |
| C44 | H46 | 1.108628 |
| C44 | C47 | 1.550983 |
| C44 | H45 | 1.111853 |
| C47 | C51 | 1.551207 |
| C47 | H49 | 1.109209 |
| C47 | H48 | 1.108105 |
| C51 | H52 | 1.107596 |
| C51 | H53 | 1.108597 |
| C54 | H64 | 1.110507 |
| C54 | C55 | 1.559743 |
| C54 | C61 | 1.559589 |
| C55 | H60 | 1.108230 |
| C55 | H56 | 1.107962 |
| C55 | C57 | 1.550159 |
| C57 | H59 | 1.107510 |
| C57 | H58 | 1.110047 |
| C57 | C61 | 1.549355 |
| C61 | H63 | 1.108498 |
| C61 | H62 | 1.107702 |
Solvation input
| CPCM Dielectric | -0.01447999Eh |
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 | -1724.78329394 | Eh |
| Nuclear Repulsion | 3754.52513390 | Eh |
| Electronic Energy | -5479.30842784 | Eh |
| One Electron Energy | -9890.34374073 | Eh |
| Two Electron Energy | 4411.03531290 | Eh |
| Potential Energy | -3364.81239263 | Eh |
| Kinetic Energy | 1640.02909869 | Eh |
| Virial Ratio | 2.05167847 | |
| MP2 Energy | -1727.42299859 | Eh |
| Dispersion correction | -0.057134176 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.12117 | 57.24066 | 0.11950 |
| y | 64.95306 | -62.21546 | 2.73760 |
| z | 26.85375 | -28.06489 | -1.21113 |
| μ [Debye] | 7.61503 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1724.78329394 | Eh |
| CPCM Dielectric | -0.01447999 | Eh |
| Nuclear Repulsion | 3754.5251339 | Eh |
| MP2 Energy | -1727.42299859 | Eh |
| Dispersion correction | -0.057134176 | Eh |
Report data
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