GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-06-c2-h2o/3e-pcy3-06-c2-h2o-orcasp 3e-pcy3-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4884 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 1.975184 |
| Pd1 | O2 | 2.169563 |
| Pd1 | O7 | 2.198189 |
| Pd1 | P31 | 2.239027 |
| O2 | H3 | 0.976242 |
| O2 | B4 | 1.530425 |
| B4 | O5 | 1.428764 |
| B4 | O7 | 1.531259 |
| B4 | O6 | 1.461177 |
| O5 | H29 | 0.971405 |
| O6 | H30 | 0.972939 |
| O7 | H8 | 0.975672 |
| O9 | H11 | 0.976589 |
| O9 | H10 | 0.993694 |
| C12 | C13 | 1.395115 |
| C12 | C14 | 1.429214 |
| C13 | H24 | 1.102257 |
| C13 | C17 | 1.427381 |
| C14 | C15 | 1.388748 |
| C14 | H22 | 1.100091 |
| C15 | C16 | 1.425292 |
| C15 | H23 | 1.102143 |
| C16 | C17 | 1.443026 |
| C16 | C21 | 1.425532 |
| C17 | C18 | 1.427117 |
| C18 | C19 | 1.387181 |
| C18 | H27 | 1.101785 |
| C19 | C20 | 1.421887 |
| C19 | H28 | 1.100809 |
| C20 | C21 | 1.387425 |
| C20 | H25 | 1.100558 |
| C21 | H26 | 1.101603 |
| P31 | C49 | 1.859806 |
| P31 | C32 | 1.878736 |
| P31 | C66 | 1.870060 |
| C32 | C46 | 1.539302 |
| C32 | H45 | 1.114050 |
| C32 | C33 | 1.540871 |
| C33 | H44 | 1.111257 |
| C33 | H43 | 1.110045 |
| C33 | C34 | 1.534002 |
| C34 | H36 | 1.113316 |
| C34 | H35 | 1.109960 |
| C34 | C37 | 1.533765 |
| C37 | H38 | 1.109989 |
| C37 | C40 | 1.533710 |
| C37 | H39 | 1.113477 |
| C40 | C46 | 1.538047 |
| C40 | H41 | 1.113059 |
| C40 | H42 | 1.110226 |
| C46 | H48 | 1.108557 |
| C46 | H47 | 1.111745 |
| C49 | C50 | 1.541299 |
| C49 | C62 | 1.538820 |
| C49 | H65 | 1.114921 |
| C50 | C53 | 1.534254 |
| C50 | H52 | 1.110817 |
| C50 | H51 | 1.109705 |
| C53 | H54 | 1.109642 |
| C53 | H61 | 1.113837 |
| C53 | C55 | 1.535082 |
| C55 | H56 | 1.113646 |
| C55 | H57 | 1.110267 |
| C55 | C58 | 1.534927 |
| C58 | C62 | 1.537663 |
| C58 | H60 | 1.113363 |
| C58 | H59 | 1.110429 |
| C62 | H63 | 1.112316 |
| C62 | H64 | 1.109825 |
| C66 | C67 | 1.542088 |
| C66 | C80 | 1.541288 |
| C66 | H79 | 1.113419 |
| C67 | H69 | 1.111212 |
| C67 | C70 | 1.534047 |
| C67 | H68 | 1.110552 |
| C70 | H71 | 1.110127 |
| C70 | H72 | 1.113756 |
| C70 | C73 | 1.532792 |
| C73 | H74 | 1.113225 |
| C73 | H78 | 1.110050 |
| C73 | C75 | 1.532674 |
| C75 | C80 | 1.535388 |
| C75 | H76 | 1.114034 |
| C75 | H77 | 1.109824 |
| C80 | H81 | 1.107989 |
| C80 | H82 | 1.108755 |
Solvation input
| CPCM Dielectric | -0.01528441Eh |
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 | -1959.95805203 | Eh |
| Nuclear Repulsion | 4999.03224515 | Eh |
| Electronic Energy | -6958.99029718 | Eh |
| One Electron Energy | -12689.81236239 | Eh |
| Two Electron Energy | 5730.82206521 | Eh |
| Potential Energy | -3834.04955157 | Eh |
| Kinetic Energy | 1874.09149954 | Eh |
| Virial Ratio | 2.04581769 | |
| MP2 Energy | -1963.08260646 | Eh |
| Dispersion correction | -0.072003767 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.19588 | -37.70312 | 1.49275 |
| y | -93.27485 | 90.71262 | -2.56223 |
| z | -75.64076 | 75.14875 | -0.49201 |
| μ [Debye] | 7.64039 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1959.95805203 | Eh |
| CPCM Dielectric | -0.01528441 | Eh |
| Nuclear Repulsion | 4999.03224515 | Eh |
| MP2 Energy | -1963.08260646 | Eh |
| Dispersion correction | -0.072003767 | Eh |
Report data
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