GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-56-oh-ref 3k-tbujohnphos-56-oh-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/997 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H30O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P8 | 2.268994 |
| Pd1 | O2 | 2.035203 |
| Pd1 | O6 | 2.012022 |
| Pd1 | O4 | 2.061663 |
| O2 | H3 | 0.979962 |
| O4 | H5 | 0.978133 |
| O6 | H7 | 0.982462 |
| P8 | C43 | 1.943868 |
| P8 | C9 | 1.929653 |
| P8 | C22 | 1.877697 |
| C9 | C10 | 1.542437 |
| C9 | C14 | 1.540954 |
| C9 | C18 | 1.536825 |
| C10 | H12 | 1.113162 |
| C10 | H11 | 1.112670 |
| C10 | H13 | 1.110687 |
| C14 | H16 | 1.113244 |
| C14 | H17 | 1.109262 |
| C14 | H15 | 1.114120 |
| C18 | H21 | 1.105794 |
| C18 | H19 | 1.112920 |
| C18 | H20 | 1.107506 |
| C22 | C23 | 1.429659 |
| C22 | C41 | 1.414738 |
| C23 | C24 | 1.486460 |
| C23 | C35 | 1.419123 |
| C24 | C33 | 1.414101 |
| C24 | C25 | 1.415473 |
| C25 | H32 | 1.095464 |
| C25 | C26 | 1.407800 |
| C26 | H27 | 1.098963 |
| C26 | C28 | 1.397748 |
| C28 | H29 | 1.100896 |
| C28 | C30 | 1.407104 |
| C30 | C33 | 1.403148 |
| C30 | H31 | 1.101258 |
| C33 | H34 | 1.101406 |
| C35 | H36 | 1.100777 |
| C35 | C37 | 1.397204 |
| C37 | C38 | 1.402213 |
| C37 | H40 | 1.101598 |
| C38 | H39 | 1.101403 |
| C38 | C41 | 1.400198 |
| C41 | H42 | 1.096118 |
| C43 | C44 | 1.544409 |
| C43 | C52 | 1.535730 |
| C43 | C48 | 1.540742 |
| C44 | H46 | 1.107290 |
| C44 | H45 | 1.107153 |
| C44 | H47 | 1.113470 |
| C48 | H51 | 1.108026 |
| C48 | H50 | 1.113135 |
| C48 | H49 | 1.117200 |
| C52 | H54 | 1.112887 |
| C52 | H53 | 1.108113 |
| C52 | H55 | 1.107394 |
Solvation input
| CPCM Dielectric | -0.04880953Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1471.43390604 | Eh |
| Nuclear Repulsion | 2973.22488607 | Eh |
| Electronic Energy | -4444.65879211 | Eh |
| One Electron Energy | -8010.59142022 | Eh |
| Two Electron Energy | 3565.93262811 | Eh |
| Potential Energy | -2858.80665509 | Eh |
| Kinetic Energy | 1387.37274905 | Eh |
| Virial Ratio | 2.06059017 | |
| MP2 Energy | -1473.69023193 | Eh |
| Dispersion correction | -0.053365864 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.01067 | -5.17740 | -0.16673 |
| y | -71.38345 | 68.57155 | -2.81189 |
| z | -100.28691 | 96.30318 | -3.98373 |
| μ [Debye] | 12.40144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1471.43390604 | Eh |
| CPCM Dielectric | -0.04880953 | Eh |
| Nuclear Repulsion | 2973.22488607 | Eh |
| MP2 Energy | -1473.69023193 | Eh |
| Dispersion correction | -0.053365864 | Eh |
Report data
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