GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-34-ya/3m-cyjohnphos-34-ya-orcasp 3m-cyjohnphos-34-ya-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4262 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.236321 |
| Pd1 | O2 | 2.110584 |
| Pd1 | C74 | 2.284520 |
| Pd1 | C73 | 2.301135 |
| Pd1 | O7 | 1.982778 |
| O2 | H4 | 0.977751 |
| O2 | B5 | 1.577654 |
| O3 | H27 | 0.972541 |
| O3 | B5 | 1.477349 |
| B5 | C9 | 1.625000 |
| B5 | O6 | 1.440158 |
| O6 | H26 | 0.973764 |
| O7 | H8 | 1.008129 |
| C9 | C10 | 1.393328 |
| C9 | C11 | 1.431231 |
| C10 | C14 | 1.426714 |
| C10 | H21 | 1.102941 |
| C11 | H19 | 1.103151 |
| C11 | C12 | 1.387835 |
| C12 | H20 | 1.102613 |
| C12 | C13 | 1.426412 |
| C13 | C14 | 1.444473 |
| C13 | C18 | 1.425789 |
| C14 | C15 | 1.427149 |
| C15 | H24 | 1.101971 |
| C15 | C16 | 1.388205 |
| C16 | H25 | 1.100990 |
| C16 | C17 | 1.421725 |
| C17 | H22 | 1.100894 |
| C17 | C18 | 1.388101 |
| C18 | H23 | 1.102166 |
| P28 | C29 | 1.851215 |
| P28 | C63 | 1.823611 |
| P28 | C46 | 1.853580 |
| C29 | C30 | 1.538904 |
| C29 | C42 | 1.536089 |
| C29 | H45 | 1.115143 |
| C30 | C31 | 1.533525 |
| C30 | H40 | 1.112963 |
| C30 | H41 | 1.108558 |
| C31 | H39 | 1.112589 |
| C31 | H32 | 1.110344 |
| C31 | C33 | 1.534356 |
| C33 | H35 | 1.113615 |
| C33 | H34 | 1.110011 |
| C33 | C36 | 1.534352 |
| C36 | H38 | 1.112647 |
| C36 | H37 | 1.110248 |
| C36 | C42 | 1.538017 |
| C42 | H43 | 1.112952 |
| C42 | H44 | 1.109243 |
| C46 | C47 | 1.540536 |
| C46 | C59 | 1.540885 |
| C46 | H62 | 1.115485 |
| C47 | H58 | 1.110786 |
| C47 | H57 | 1.113209 |
| C47 | C48 | 1.534215 |
| C48 | H49 | 1.110051 |
| C48 | H56 | 1.113499 |
| C48 | C50 | 1.533438 |
| C50 | H51 | 1.109987 |
| C50 | H52 | 1.112850 |
| C50 | C53 | 1.533277 |
| C53 | H55 | 1.114047 |
| C53 | C59 | 1.534644 |
| C53 | H54 | 1.109747 |
| C59 | H60 | 1.111098 |
| C59 | H61 | 1.108928 |
| C63 | C64 | 1.408682 |
| C63 | C72 | 1.414829 |
| C64 | H65 | 1.100626 |
| C64 | C66 | 1.401756 |
| C66 | H67 | 1.100278 |
| C66 | C68 | 1.404774 |
| C68 | C70 | 1.401827 |
| C68 | H69 | 1.100482 |
| C70 | H71 | 1.100532 |
| C70 | C72 | 1.411095 |
| C72 | C73 | 1.503048 |
| C73 | C80 | 1.437035 |
| C73 | C74 | 1.443716 |
| C74 | C75 | 1.427022 |
| C74 | H81 | 1.100579 |
| C75 | C77 | 1.390794 |
| C75 | H76 | 1.100193 |
| C77 | H82 | 1.100307 |
| C77 | C78 | 1.422840 |
| C78 | H79 | 1.098521 |
| C78 | C80 | 1.387203 |
| C80 | H83 | 1.099986 |
Solvation input
| CPCM Dielectric | -0.02218845Eh |
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 | -2110.40833658 | Eh |
| Nuclear Repulsion | 5771.95781657 | Eh |
| Electronic Energy | -7882.36615315 | Eh |
| One Electron Energy | -14433.41004458 | Eh |
| Two Electron Energy | 6551.04389144 | Eh |
| Potential Energy | -4134.11059039 | Eh |
| Kinetic Energy | 2023.70225382 | Eh |
| Virial Ratio | 2.04284528 | |
| MP2 Energy | -2113.79849783 | Eh |
| Dispersion correction | -0.080663296 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.16005 | -42.35454 | -2.19448 |
| y | -33.24048 | 29.09044 | -4.15005 |
| z | -73.64612 | 71.52232 | -2.12380 |
| μ [Debye] | 13.09684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.40833658 | Eh |
| CPCM Dielectric | -0.02218845 | Eh |
| Nuclear Repulsion | 5771.95781657 | Eh |
| MP2 Energy | -2113.79849783 | Eh |
| Dispersion correction | -0.080663296 | Eh |
Report data
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