GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-21-t4 9d-mejohnphos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/488 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.361224 |
| Pd1 | P24 | 2.236328 |
| Pd1 | O4 | 2.007113 |
| Pd1 | O2 | 2.039250 |
| Pd1 | C8 | 2.362304 |
| O2 | H3 | 0.977034 |
| O4 | H6 | 0.977471 |
| H5 | C7 | 1.099238 |
| C7 | C8 | 1.409495 |
| C7 | C9 | 1.432196 |
| C8 | C12 | 1.439386 |
| C8 | H19 | 1.100021 |
| C9 | C10 | 1.379011 |
| C9 | H17 | 1.099888 |
| C10 | C11 | 1.432843 |
| C10 | H18 | 1.101040 |
| C11 | C16 | 1.422724 |
| C11 | C12 | 1.439785 |
| C12 | C13 | 1.421005 |
| C13 | C14 | 1.390865 |
| C13 | H22 | 1.100450 |
| C14 | H23 | 1.100603 |
| C14 | C15 | 1.418018 |
| C15 | C16 | 1.389656 |
| C15 | H20 | 1.100517 |
| C16 | H21 | 1.101166 |
| P24 | C50 | 1.841454 |
| P24 | C46 | 1.831127 |
| P24 | C25 | 1.841707 |
| C25 | C26 | 1.420991 |
| C25 | C44 | 1.409692 |
| C26 | C38 | 1.409144 |
| C26 | C27 | 1.494015 |
| C27 | C36 | 1.412313 |
| C27 | C28 | 1.409988 |
| C28 | H29 | 1.100621 |
| C28 | C30 | 1.404219 |
| C30 | C32 | 1.403374 |
| C30 | H31 | 1.100599 |
| C32 | H33 | 1.100071 |
| C32 | C34 | 1.402615 |
| C34 | C36 | 1.402274 |
| C34 | H35 | 1.100301 |
| C36 | H37 | 1.100428 |
| C38 | H39 | 1.100675 |
| C38 | C40 | 1.401910 |
| C40 | H41 | 1.100502 |
| C40 | C42 | 1.401727 |
| C42 | H43 | 1.100483 |
| C42 | C44 | 1.401742 |
| C44 | H45 | 1.098981 |
| C46 | H49 | 1.107764 |
| C46 | H47 | 1.106780 |
| C46 | H48 | 1.106846 |
| C50 | H53 | 1.104316 |
| C50 | H51 | 1.108195 |
| C50 | H52 | 1.107059 |
Solvation input
| CPCM Dielectric | -0.01798256Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1545.35757041 | Eh |
| Nuclear Repulsion | 3142.28495938 | Eh |
| Electronic Energy | -4687.64252979 | Eh |
| One Electron Energy | -8419.05332801 | Eh |
| Two Electron Energy | 3731.41079822 | Eh |
| Potential Energy | -3006.23684110 | Eh |
| Kinetic Energy | 1460.87927069 | Eh |
| Virial Ratio | 2.05782702 | |
| MP2 Energy | -1547.70166113 | Eh |
| Dispersion correction | -0.053012382 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 66.68846 | -65.59470 | 1.09376 |
| y | 13.66131 | -14.13790 | -0.47659 |
| z | -36.74257 | 35.97894 | -0.76363 |
| μ [Debye] | 3.60055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1545.35757041 | Eh |
| CPCM Dielectric | -0.01798256 | Eh |
| Nuclear Repulsion | 3142.28495938 | Eh |
| MP2 Energy | -1547.70166113 | Eh |
| Dispersion correction | -0.053012382 | Eh |
Report data
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