GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-05-c2/3m-cyjohnphos-05-c2-orcasp 3m-cyjohnphos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4306 |
| 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 | 2.256661 |
| Pd1 | O2 | 2.165198 |
| Pd1 | C9 | 1.984161 |
| Pd1 | O7 | 2.195523 |
| O2 | H3 | 0.976306 |
| O2 | B4 | 1.555779 |
| B4 | O5 | 1.439693 |
| B4 | O7 | 1.530201 |
| B4 | O6 | 1.433730 |
| O5 | H27 | 0.971717 |
| O6 | H26 | 0.971980 |
| O7 | H8 | 0.978572 |
| C9 | C11 | 1.432365 |
| C9 | C10 | 1.392162 |
| C10 | C14 | 1.428357 |
| C10 | H21 | 1.100859 |
| C11 | H19 | 1.100257 |
| C11 | C12 | 1.387770 |
| C12 | C13 | 1.425858 |
| C12 | H20 | 1.102141 |
| C13 | C18 | 1.425324 |
| C13 | C14 | 1.442582 |
| C14 | C15 | 1.426646 |
| C15 | H24 | 1.101812 |
| C15 | C16 | 1.387395 |
| C16 | H25 | 1.100831 |
| C16 | C17 | 1.421579 |
| C17 | C18 | 1.387740 |
| C17 | H22 | 1.100570 |
| C18 | H23 | 1.101640 |
| P28 | C29 | 1.856159 |
| P28 | C50 | 1.876409 |
| P28 | C67 | 1.876126 |
| C29 | C30 | 1.423478 |
| C29 | C48 | 1.414692 |
| C30 | C31 | 1.415355 |
| C30 | C37 | 1.488914 |
| C31 | C33 | 1.398298 |
| C31 | H32 | 1.100479 |
| C33 | H34 | 1.100452 |
| C33 | C35 | 1.402410 |
| C35 | C48 | 1.399451 |
| C35 | H36 | 1.100303 |
| C37 | C38 | 1.410703 |
| C37 | C46 | 1.413657 |
| C38 | C40 | 1.405043 |
| C38 | H39 | 1.099036 |
| C40 | H41 | 1.100606 |
| C40 | C42 | 1.402317 |
| C42 | H43 | 1.100029 |
| C42 | C44 | 1.405013 |
| C44 | H45 | 1.099771 |
| C44 | C46 | 1.403855 |
| C46 | H47 | 1.100939 |
| C48 | H49 | 1.099021 |
| C50 | C64 | 1.541141 |
| C50 | C51 | 1.541826 |
| C50 | H63 | 1.113735 |
| C51 | C52 | 1.533996 |
| C51 | H62 | 1.113740 |
| C51 | H61 | 1.110961 |
| C52 | H54 | 1.114137 |
| C52 | H53 | 1.110238 |
| C52 | C55 | 1.532900 |
| C55 | H56 | 1.110253 |
| C55 | H57 | 1.112786 |
| C55 | C58 | 1.533196 |
| C58 | C64 | 1.534854 |
| C58 | H60 | 1.110080 |
| C58 | H59 | 1.114639 |
| C64 | H66 | 1.109441 |
| C64 | H65 | 1.110650 |
| C67 | C68 | 1.537554 |
| C67 | H80 | 1.111467 |
| C67 | C81 | 1.538775 |
| C68 | H78 | 1.108925 |
| C68 | H79 | 1.111519 |
| C68 | C69 | 1.537995 |
| C69 | C72 | 1.533913 |
| C69 | H71 | 1.112942 |
| C69 | H70 | 1.110306 |
| C72 | H74 | 1.113705 |
| C72 | C75 | 1.533434 |
| C72 | H73 | 1.110051 |
| C75 | H76 | 1.112394 |
| C75 | H77 | 1.110114 |
| C75 | C81 | 1.534572 |
| C81 | H83 | 1.107805 |
| C81 | H82 | 1.112590 |
Solvation input
| CPCM Dielectric | -0.01797830Eh |
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 | -2110.46378407 | Eh |
| Nuclear Repulsion | 5805.98083857 | Eh |
| Electronic Energy | -7916.44462264 | Eh |
| One Electron Energy | -14501.77682807 | Eh |
| Two Electron Energy | 6585.33220543 | Eh |
| Potential Energy | -4134.25101017 | Eh |
| Kinetic Energy | 2023.78722610 | Eh |
| Virial Ratio | 2.04282889 | |
| MP2 Energy | -2113.84451671 | Eh |
| Dispersion correction | -0.081945804 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.48246 | 23.54105 | 0.05859 |
| y | -106.14376 | 103.61255 | -2.53121 |
| z | -3.09446 | 4.00944 | 0.91498 |
| μ [Debye] | 6.84289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.46378407 | Eh |
| CPCM Dielectric | -0.0179783 | Eh |
| Nuclear Repulsion | 5805.98083857 | Eh |
| MP2 Energy | -2113.84451671 | Eh |
| Dispersion correction | -0.081945804 | Eh |
Report data
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