GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-19-t3 9c-etjohnphos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/545 |
| 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 | O4 | 2.196187 |
| Pd1 | C7 | 2.024623 |
| Pd1 | O2 | 1.986452 |
| Pd1 | P24 | 2.363961 |
| O2 | H3 | 0.976856 |
| O4 | H6 | 0.986304 |
| O4 | H5 | 0.984521 |
| C7 | C9 | 1.433130 |
| C7 | C8 | 1.397970 |
| C8 | H19 | 1.105062 |
| C8 | C12 | 1.430117 |
| C9 | H17 | 1.101777 |
| C9 | C10 | 1.387234 |
| C10 | H18 | 1.102580 |
| C10 | C11 | 1.426527 |
| C11 | C16 | 1.425232 |
| C11 | C12 | 1.442150 |
| C12 | C13 | 1.425927 |
| C13 | C14 | 1.387740 |
| C13 | H22 | 1.102316 |
| C14 | H23 | 1.100931 |
| C14 | C15 | 1.421317 |
| C15 | C16 | 1.387858 |
| C15 | H20 | 1.100649 |
| C16 | H21 | 1.101670 |
| P24 | C46 | 1.864395 |
| P24 | C53 | 1.850124 |
| P24 | C25 | 1.847316 |
| C25 | C34 | 1.420874 |
| C25 | C26 | 1.410547 |
| C26 | C27 | 1.402284 |
| C26 | H33 | 1.099016 |
| C27 | C29 | 1.401731 |
| C27 | H28 | 1.100566 |
| C29 | H30 | 1.100496 |
| C29 | C31 | 1.401987 |
| C31 | H32 | 1.100757 |
| C31 | C34 | 1.409408 |
| C34 | C35 | 1.495622 |
| C35 | C44 | 1.414000 |
| C35 | C36 | 1.409321 |
| C36 | H37 | 1.100821 |
| C36 | C38 | 1.407158 |
| C38 | H39 | 1.100707 |
| C38 | C40 | 1.408100 |
| C40 | H41 | 1.100943 |
| C40 | C42 | 1.405416 |
| C42 | C44 | 1.403201 |
| C42 | H43 | 1.099654 |
| C44 | H45 | 1.099410 |
| C46 | C49 | 1.526700 |
| C46 | H48 | 1.110548 |
| C46 | H47 | 1.109869 |
| C49 | H51 | 1.108963 |
| C49 | H50 | 1.109419 |
| C49 | H52 | 1.108973 |
| C53 | H54 | 1.109613 |
| C53 | H55 | 1.109632 |
| C53 | C56 | 1.530434 |
| C56 | H58 | 1.108580 |
| C56 | H57 | 1.108621 |
| C56 | H59 | 1.109581 |
Solvation input
| CPCM Dielectric | -0.01690041Eh |
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 | -1623.70666544 | Eh |
| Nuclear Repulsion | 3370.17950929 | Eh |
| Electronic Energy | -4993.88617473 | Eh |
| One Electron Energy | -8977.92865375 | Eh |
| Two Electron Energy | 3984.04247902 | Eh |
| Potential Energy | -3162.57745753 | Eh |
| Kinetic Energy | 1538.87079210 | Eh |
| Virial Ratio | 2.05512865 | |
| MP2 Energy | -1626.20762022 | Eh |
| Dispersion correction | -0.056168502 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.35710 | -14.61412 | 1.74298 |
| y | 40.03747 | -38.69341 | 1.34405 |
| z | 12.14168 | -10.40642 | 1.73526 |
| μ [Debye] | 7.12410 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1623.70666544 | Eh |
| CPCM Dielectric | -0.01690041 | Eh |
| Nuclear Repulsion | 3370.17950929 | Eh |
| MP2 Energy | -1626.20762022 | Eh |
| Dispersion correction | -0.056168502 | Eh |
Report data
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