GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-16-t2-h2o/3m-cyjohnphos-16-t2-h2o-orcasp 3m-cyjohnphos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4284 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 1.985253 |
| Pd1 | C12 | 2.032761 |
| Pd1 | O2 | 2.196859 |
| Pd1 | P31 | 2.417346 |
| O2 | H3 | 0.985793 |
| O2 | B4 | 1.408497 |
| B4 | O5 | 1.346077 |
| B4 | O6 | 1.379501 |
| O5 | H29 | 1.006932 |
| O6 | H30 | 0.973542 |
| O7 | H8 | 0.977000 |
| O9 | H10 | 0.979509 |
| O9 | H11 | 1.000405 |
| C12 | C14 | 1.433204 |
| C12 | C13 | 1.393687 |
| C13 | C17 | 1.426755 |
| C13 | H24 | 1.101065 |
| C14 | C15 | 1.390452 |
| C14 | H22 | 1.103469 |
| C15 | H23 | 1.102504 |
| C15 | C16 | 1.424646 |
| C16 | C17 | 1.442778 |
| C16 | C21 | 1.425852 |
| C17 | C18 | 1.427040 |
| C18 | C19 | 1.386900 |
| C18 | H27 | 1.101895 |
| C19 | H28 | 1.100922 |
| C19 | C20 | 1.422344 |
| C20 | C21 | 1.387249 |
| C20 | H25 | 1.100656 |
| C21 | H26 | 1.101685 |
| P31 | C32 | 1.863339 |
| P31 | C53 | 1.876535 |
| P31 | C70 | 1.873921 |
| C32 | C33 | 1.426778 |
| C32 | C51 | 1.414754 |
| C33 | C34 | 1.490143 |
| C33 | C45 | 1.415908 |
| C34 | C35 | 1.417649 |
| C34 | C43 | 1.412271 |
| C35 | C37 | 1.405563 |
| C35 | H36 | 1.100778 |
| C37 | C39 | 1.404162 |
| C37 | H38 | 1.099912 |
| C39 | H40 | 1.100036 |
| C39 | C41 | 1.403035 |
| C41 | C43 | 1.403865 |
| C41 | H42 | 1.099766 |
| C43 | H44 | 1.096256 |
| C45 | C47 | 1.398091 |
| C45 | H46 | 1.100416 |
| C47 | C48 | 1.401542 |
| C47 | H50 | 1.100455 |
| C48 | H49 | 1.100424 |
| C48 | C51 | 1.399986 |
| C51 | H52 | 1.098363 |
| C53 | H66 | 1.112652 |
| C53 | C67 | 1.541179 |
| C53 | C54 | 1.540484 |
| C54 | H64 | 1.110407 |
| C54 | C55 | 1.534081 |
| C54 | H65 | 1.109150 |
| C55 | H57 | 1.114046 |
| C55 | H56 | 1.110131 |
| C55 | C58 | 1.533442 |
| C58 | C61 | 1.533033 |
| C58 | H59 | 1.110228 |
| C58 | H60 | 1.112056 |
| C61 | H63 | 1.110097 |
| C61 | C67 | 1.535384 |
| C61 | H62 | 1.114176 |
| C67 | H69 | 1.109010 |
| C67 | H68 | 1.110389 |
| C70 | H83 | 1.113313 |
| C70 | C84 | 1.535933 |
| C70 | C71 | 1.538057 |
| C71 | H81 | 1.107761 |
| C71 | H82 | 1.114131 |
| C71 | C72 | 1.535346 |
| C72 | H74 | 1.112594 |
| C72 | H73 | 1.110384 |
| C72 | C75 | 1.532744 |
| C75 | C78 | 1.533129 |
| C75 | H77 | 1.113759 |
| C75 | H76 | 1.110366 |
| C78 | H79 | 1.113051 |
| C78 | H80 | 1.110519 |
| C78 | C84 | 1.536960 |
| C84 | H86 | 1.109932 |
| C84 | H85 | 1.111932 |
Solvation input
| CPCM Dielectric | -0.01663592Eh |
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 | -2186.69255767 | Eh |
| Nuclear Repulsion | 6007.26442898 | Eh |
| Electronic Energy | -8193.95698665 | Eh |
| One Electron Energy | -15008.80347588 | Eh |
| Two Electron Energy | 6814.84648923 | Eh |
| Potential Energy | -4286.48141932 | Eh |
| Kinetic Energy | 2099.78886165 | Eh |
| Virial Ratio | 2.04138687 | |
| MP2 Energy | -2190.19230432 | Eh |
| Dispersion correction | -0.081782190 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -58.42103 | 56.68823 | -1.73280 |
| y | -9.59403 | 8.21371 | -1.38032 |
| z | 16.43714 | -16.27808 | 0.15906 |
| μ [Debye] | 5.64552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.69255767 | Eh |
| CPCM Dielectric | -0.01663592 | Eh |
| Nuclear Repulsion | 6007.26442898 | Eh |
| MP2 Energy | -2190.19230432 | Eh |
| Dispersion correction | -0.081782190 | Eh |
Report data
This HTML file
