GENERAL INFO
| Title: | /2d-potol3/2d-potol3-07-ts-c2-c3 2d-potol3-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2024 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.974714 |
| Pd1 | P31 | 2.237710 |
| Pd1 | O7 | 2.183162 |
| O2 | B4 | 1.510731 |
| O2 | H3 | 0.973328 |
| B4 | O7 | 1.533310 |
| B4 | O6 | 1.466719 |
| B4 | O5 | 1.436351 |
| O5 | H29 | 0.971898 |
| O6 | H30 | 0.974103 |
| O7 | H8 | 0.976533 |
| O9 | H10 | 0.977872 |
| O9 | H11 | 1.010521 |
| H12 | C14 | 1.100306 |
| H13 | C15 | 1.102199 |
| C14 | C15 | 1.388020 |
| C14 | C17 | 1.430343 |
| C15 | C18 | 1.426008 |
| H16 | C19 | 1.101693 |
| C17 | C20 | 1.390820 |
| C18 | C19 | 1.425506 |
| C18 | C21 | 1.442683 |
| C19 | C22 | 1.387811 |
| C20 | H24 | 1.100769 |
| C20 | C21 | 1.426744 |
| C21 | C25 | 1.426321 |
| C22 | H23 | 1.100688 |
| C22 | C26 | 1.421762 |
| C25 | H27 | 1.101462 |
| C25 | C26 | 1.387420 |
| C26 | H28 | 1.100929 |
| P31 | C32 | 1.852952 |
| P31 | C60 | 1.847232 |
| P31 | C46 | 1.840395 |
| C32 | C33 | 1.430401 |
| C32 | C44 | 1.412057 |
| C33 | C34 | 1.505042 |
| C33 | C38 | 1.411084 |
| C34 | H37 | 1.105829 |
| C34 | H35 | 1.114968 |
| C34 | H36 | 1.108748 |
| C38 | H39 | 1.101006 |
| C38 | C40 | 1.400978 |
| C40 | C42 | 1.401281 |
| C40 | H41 | 1.100388 |
| C42 | H43 | 1.100207 |
| C42 | C44 | 1.400999 |
| C44 | H45 | 1.099172 |
| C46 | C47 | 1.410639 |
| C46 | C55 | 1.423267 |
| C47 | C49 | 1.400761 |
| C47 | H48 | 1.099475 |
| C49 | C51 | 1.402510 |
| C49 | H50 | 1.100298 |
| C51 | H54 | 1.100468 |
| C51 | C52 | 1.400388 |
| C52 | H53 | 1.101077 |
| C52 | C55 | 1.410236 |
| C55 | C56 | 1.504892 |
| C56 | H59 | 1.106691 |
| C56 | H58 | 1.111122 |
| C56 | H57 | 1.104656 |
| C60 | C69 | 1.424069 |
| C60 | C61 | 1.411371 |
| C61 | C63 | 1.400295 |
| C61 | H62 | 1.103418 |
| C63 | H64 | 1.100034 |
| C63 | C65 | 1.401875 |
| C65 | C66 | 1.401688 |
| C65 | H68 | 1.100741 |
| C66 | C69 | 1.411416 |
| C66 | H67 | 1.101629 |
| C69 | C70 | 1.508643 |
| C70 | H73 | 1.107060 |
| C70 | H71 | 1.106415 |
| C70 | H72 | 1.109683 |
Solvation input
| CPCM Dielectric | -0.01859535Eh |
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 | -2066.79816345 | Eh |
| Nuclear Repulsion | 5278.02097339 | Eh |
| Electronic Energy | -7344.81913684 | Eh |
| One Electron Energy | -13392.31283558 | Eh |
| Two Electron Energy | 6047.49369873 | Eh |
| Potential Energy | -4047.34775850 | Eh |
| Kinetic Energy | 1980.54959505 | Eh |
| Virial Ratio | 2.04354780 | |
| MP2 Energy | -2070.0301552 | Eh |
| Dispersion correction | -0.076372473 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.82810 | -40.11068 | -0.28258 |
| y | 101.15945 | -98.22803 | 2.93143 |
| z | 27.64800 | -26.71953 | 0.92847 |
| μ [Debye] | 7.84884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2066.79816345 | Eh |
| CPCM Dielectric | -0.01859535 | Eh |
| Nuclear Repulsion | 5278.02097339 | Eh |
| MP2 Energy | -2070.0301552 | Eh |
| Dispersion correction | -0.076372473 | Eh |
Report data
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