GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-01-rxt 9f-pcpr3-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/417 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O6 | 2.114982 |
| Pd1 | P28 | 2.231570 |
| Pd1 | O2 | 2.165502 |
| Pd1 | O7 | 1.988576 |
| O2 | H4 | 0.977186 |
| O2 | B5 | 1.537192 |
| O3 | B5 | 1.428607 |
| O3 | H27 | 0.970622 |
| B5 | C9 | 1.609490 |
| B5 | O6 | 1.568289 |
| O6 | H26 | 0.978690 |
| O7 | H8 | 0.979518 |
| C9 | C10 | 1.393862 |
| C9 | C11 | 1.432040 |
| C10 | H21 | 1.102141 |
| C10 | C14 | 1.426117 |
| C11 | C12 | 1.386227 |
| C11 | H19 | 1.102226 |
| C12 | C13 | 1.426377 |
| C12 | H20 | 1.102180 |
| C13 | C18 | 1.425879 |
| C13 | C14 | 1.443370 |
| C14 | C15 | 1.426521 |
| C15 | C16 | 1.387121 |
| C15 | H24 | 1.101618 |
| C16 | H25 | 1.100824 |
| C16 | C17 | 1.421854 |
| C17 | H22 | 1.100838 |
| C17 | C18 | 1.387412 |
| C18 | H23 | 1.101764 |
| P28 | C45 | 1.822680 |
| P28 | C29 | 1.818078 |
| P28 | C37 | 1.821638 |
| C29 | H30 | 1.103026 |
| C29 | C31 | 1.512003 |
| C29 | C34 | 1.514418 |
| C31 | H32 | 1.100732 |
| C31 | H33 | 1.101432 |
| C31 | C34 | 1.507939 |
| C34 | H36 | 1.102371 |
| C34 | H35 | 1.101208 |
| C37 | H44 | 1.104143 |
| C37 | C41 | 1.519260 |
| C37 | C38 | 1.517168 |
| C38 | H39 | 1.103114 |
| C38 | H40 | 1.100870 |
| C38 | C41 | 1.501934 |
| C41 | H42 | 1.102867 |
| C41 | H43 | 1.100780 |
| C45 | H49 | 1.104616 |
| C45 | C46 | 1.516428 |
| C45 | C50 | 1.516981 |
| C46 | H48 | 1.101030 |
| C46 | H47 | 1.102236 |
| C46 | C50 | 1.504127 |
| C50 | H51 | 1.101170 |
| C50 | H52 | 1.100686 |
Solvation input
| CPCM Dielectric | -0.01470905Eh |
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 | -1530.94967571 | Eh |
| Nuclear Repulsion | 2879.67443744 | Eh |
| Electronic Energy | -4410.62411315 | Eh |
| One Electron Energy | -7880.58673112 | Eh |
| Two Electron Energy | 3469.96261797 | Eh |
| Potential Energy | -2977.73159709 | Eh |
| Kinetic Energy | 1446.78192138 | Eh |
| Virial Ratio | 2.05817584 | |
| MP2 Energy | -1533.21281756 | Eh |
| Dispersion correction | -0.045122391 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.17144 | 4.33337 | 2.16194 |
| y | -35.00860 | 35.74042 | 0.73182 |
| z | -104.47016 | 103.88732 | -0.58284 |
| μ [Debye] | 5.98766 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1530.94967571 | Eh |
| CPCM Dielectric | -0.01470905 | Eh |
| Nuclear Repulsion | 2879.67443744 | Eh |
| MP2 Energy | -1533.21281756 | Eh |
| Dispersion correction | -0.045122391 | Eh |
Report data
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