GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-20-ts-t3-t4/3t-tbujohnphos-20-ts-t3-t4-orcasp 3t-tbujohnphos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3820 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.932377 |
| Pd1 | O2 | 1.998251 |
| Pd1 | C7 | 2.206325 |
| Pd1 | O4 | 2.128612 |
| Pd1 | P24 | 2.330006 |
| O2 | H3 | 0.977770 |
| O4 | H5 | 1.310464 |
| O4 | H6 | 0.982630 |
| H5 | C7 | 1.360801 |
| C7 | C9 | 1.435686 |
| C7 | C8 | 1.398541 |
| C8 | H19 | 1.100389 |
| C8 | C12 | 1.424611 |
| C9 | C10 | 1.385019 |
| C9 | H17 | 1.101760 |
| C10 | C11 | 1.428183 |
| C10 | H18 | 1.101858 |
| C11 | C16 | 1.424935 |
| C11 | C12 | 1.444158 |
| C12 | C13 | 1.426726 |
| C13 | H22 | 1.101594 |
| C13 | C14 | 1.386616 |
| C14 | H23 | 1.100576 |
| C14 | C15 | 1.421845 |
| C15 | H20 | 1.100739 |
| C15 | C16 | 1.387887 |
| C16 | H21 | 1.101378 |
| P24 | C25 | 1.863634 |
| P24 | C46 | 1.919881 |
| P24 | C59 | 1.937181 |
| C25 | C26 | 1.426693 |
| C25 | C44 | 1.415587 |
| C26 | C38 | 1.417386 |
| C26 | C27 | 1.489696 |
| C27 | C28 | 1.415093 |
| C27 | C36 | 1.412096 |
| C28 | H29 | 1.101062 |
| C28 | C30 | 1.404398 |
| C30 | C32 | 1.404053 |
| C30 | H31 | 1.100456 |
| C32 | H33 | 1.100633 |
| C32 | C34 | 1.403178 |
| C34 | H35 | 1.100150 |
| C34 | C36 | 1.403908 |
| C36 | H37 | 1.095903 |
| C38 | C40 | 1.397179 |
| C38 | H39 | 1.100230 |
| C40 | C42 | 1.401046 |
| C40 | H41 | 1.100478 |
| C42 | H43 | 1.100356 |
| C42 | C44 | 1.399130 |
| C44 | H45 | 1.095545 |
| C46 | C55 | 1.540597 |
| C46 | C51 | 1.537064 |
| C46 | C47 | 1.541394 |
| C47 | H49 | 1.109815 |
| C47 | H50 | 1.111028 |
| C47 | H48 | 1.108190 |
| C51 | H54 | 1.111111 |
| C51 | H52 | 1.105375 |
| C51 | H53 | 1.106779 |
| C55 | H57 | 1.107703 |
| C55 | H58 | 1.111119 |
| C55 | H56 | 1.109362 |
| C59 | C60 | 1.537270 |
| C59 | C64 | 1.540864 |
| C59 | C68 | 1.544188 |
| C60 | H62 | 1.106134 |
| C60 | H63 | 1.111055 |
| C60 | H61 | 1.106580 |
| C64 | H67 | 1.109495 |
| C64 | H66 | 1.111057 |
| C64 | H65 | 1.107115 |
| C68 | H69 | 1.111034 |
| C68 | H71 | 1.108010 |
| C68 | H70 | 1.106218 |
Solvation input
| CPCM Dielectric | -0.01563350Eh |
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 | -1780.34478531 | Eh |
| Nuclear Repulsion | 4282.65281719 | Eh |
| Electronic Energy | -6062.99760250 | Eh |
| One Electron Energy | -11010.04482057 | Eh |
| Two Electron Energy | 4947.04721807 | Eh |
| Potential Energy | -3475.14603970 | Eh |
| Kinetic Energy | 1694.80125439 | Eh |
| Virial Ratio | 2.05047408 | |
| MP2 Energy | -1783.18829179 | Eh |
| Dispersion correction | -0.069221113 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.28906 | -37.91766 | 1.37140 |
| y | 5.75515 | -5.39368 | 0.36148 |
| z | -11.47727 | 11.63370 | 0.15643 |
| μ [Debye] | 3.62674 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.34478531 | Eh |
| CPCM Dielectric | -0.0156335 | Eh |
| Nuclear Repulsion | 4282.65281719 | Eh |
| MP2 Energy | -1783.18829179 | Eh |
| Dispersion correction | -0.069221113 | Eh |
Report data
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