GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-21-t4 9c-etjohnphos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/541 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.040314 |
| Pd1 | O4 | 2.017724 |
| Pd1 | P24 | 2.224023 |
| O2 | H3 | 0.978503 |
| O4 | H6 | 0.978318 |
| H5 | C7 | 1.099276 |
| C7 | C9 | 1.431343 |
| C7 | C8 | 1.404808 |
| C8 | C12 | 1.435382 |
| C8 | H19 | 1.100179 |
| C9 | H17 | 1.100183 |
| C9 | C10 | 1.383107 |
| C10 | C11 | 1.432857 |
| C10 | H18 | 1.101670 |
| C11 | C16 | 1.422824 |
| C11 | C12 | 1.440706 |
| C12 | C13 | 1.421127 |
| C13 | C14 | 1.389168 |
| C13 | H22 | 1.100455 |
| C14 | H23 | 1.100537 |
| C14 | C15 | 1.418379 |
| C15 | H20 | 1.100475 |
| C15 | C16 | 1.388550 |
| C16 | H21 | 1.101307 |
| P24 | C25 | 1.840562 |
| P24 | C53 | 1.857873 |
| P24 | C46 | 1.854538 |
| C25 | C26 | 1.419442 |
| C25 | C44 | 1.410383 |
| C26 | C38 | 1.409503 |
| C26 | C27 | 1.494796 |
| C27 | C28 | 1.409560 |
| C27 | C36 | 1.413965 |
| C28 | C30 | 1.404933 |
| C28 | H29 | 1.101178 |
| C30 | C32 | 1.403235 |
| C30 | H31 | 1.100694 |
| C32 | C34 | 1.402719 |
| C32 | H33 | 1.100269 |
| C34 | H35 | 1.099172 |
| C34 | C36 | 1.403694 |
| C36 | H37 | 1.100323 |
| C38 | C40 | 1.401487 |
| C38 | H39 | 1.100570 |
| C40 | H41 | 1.100523 |
| C40 | C42 | 1.401716 |
| C42 | H43 | 1.100496 |
| C42 | C44 | 1.401511 |
| C44 | H45 | 1.099070 |
| C46 | H47 | 1.107836 |
| C46 | H48 | 1.111144 |
| C46 | C49 | 1.529180 |
| C49 | H52 | 1.107055 |
| C49 | H51 | 1.107433 |
| C49 | H50 | 1.108950 |
| C53 | H55 | 1.109656 |
| C53 | H54 | 1.112062 |
| C53 | C56 | 1.529607 |
| C56 | H59 | 1.111612 |
| C56 | H58 | 1.108172 |
| C56 | H57 | 1.109113 |
Solvation input
| CPCM Dielectric | -0.01770797Eh |
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 | -1623.70583481 | Eh |
| Nuclear Repulsion | 3530.42567344 | Eh |
| Electronic Energy | -5154.13150825 | Eh |
| One Electron Energy | -9299.18400214 | Eh |
| Two Electron Energy | 4145.05249389 | Eh |
| Potential Energy | -3162.55662582 | Eh |
| Kinetic Energy | 1538.85079101 | Eh |
| Virial Ratio | 2.05514183 | |
| MP2 Energy | -1626.21209399 | Eh |
| Dispersion correction | -0.058914427 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.86645 | -44.54854 | 0.31791 |
| y | -4.68682 | 3.85519 | -0.83163 |
| z | -32.26856 | 31.43017 | -0.83840 |
| μ [Debye] | 3.10847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1623.70583481 | Eh |
| CPCM Dielectric | -0.01770797 | Eh |
| Nuclear Repulsion | 3530.42567344 | Eh |
| MP2 Energy | -1626.21209399 | Eh |
| Dispersion correction | -0.058914427 | Eh |
Report data
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