GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-11-c4 3k-tbujohnphos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1045 |
| 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 | O4 | 2.053272 |
| Pd1 | O2 | 1.998802 |
| Pd1 | P24 | 2.353703 |
| Pd1 | C7 | 2.358472 |
| Pd1 | C8 | 2.335862 |
| O2 | H3 | 0.992733 |
| O4 | H5 | 0.978385 |
| H6 | C7 | 1.099042 |
| C7 | C9 | 1.433905 |
| C7 | C8 | 1.414063 |
| C8 | H19 | 1.099836 |
| C8 | C12 | 1.443905 |
| C9 | C10 | 1.378195 |
| C9 | H17 | 1.099694 |
| C10 | C11 | 1.435649 |
| C10 | H18 | 1.101453 |
| C11 | C16 | 1.421426 |
| C11 | C12 | 1.438656 |
| C12 | C13 | 1.419045 |
| C13 | H22 | 1.100965 |
| C13 | C14 | 1.392089 |
| C14 | C15 | 1.416612 |
| C14 | H23 | 1.100475 |
| C15 | C16 | 1.391004 |
| C15 | H20 | 1.100445 |
| C16 | H21 | 1.101272 |
| P24 | C46 | 1.952932 |
| P24 | C25 | 1.860404 |
| P24 | C59 | 1.929209 |
| C25 | C44 | 1.413036 |
| C25 | C26 | 1.428318 |
| C26 | C27 | 1.501005 |
| C26 | C38 | 1.415129 |
| C27 | C28 | 1.412103 |
| C27 | C36 | 1.411302 |
| C28 | H35 | 1.100759 |
| C28 | C29 | 1.402946 |
| C29 | C31 | 1.405151 |
| C29 | H30 | 1.100982 |
| C31 | H32 | 1.101033 |
| C31 | C33 | 1.402875 |
| C33 | C36 | 1.404366 |
| C33 | H34 | 1.100367 |
| C36 | H37 | 1.098062 |
| C38 | H39 | 1.100469 |
| C38 | C40 | 1.399207 |
| C40 | C41 | 1.399604 |
| C40 | H43 | 1.100532 |
| C41 | C44 | 1.400026 |
| C41 | H42 | 1.100352 |
| C44 | H45 | 1.096046 |
| C46 | C47 | 1.540653 |
| C46 | C51 | 1.540232 |
| C46 | C55 | 1.545581 |
| C47 | H50 | 1.106236 |
| C47 | H49 | 1.106846 |
| C47 | H48 | 1.111200 |
| C51 | H54 | 1.105133 |
| C51 | H53 | 1.110722 |
| C51 | H52 | 1.106603 |
| C55 | H56 | 1.108982 |
| C55 | H57 | 1.106593 |
| C55 | H58 | 1.110815 |
| C59 | C60 | 1.536248 |
| C59 | C64 | 1.535803 |
| C59 | C68 | 1.538578 |
| C60 | H63 | 1.110894 |
| C60 | H62 | 1.103548 |
| C60 | H61 | 1.104883 |
| C64 | H67 | 1.105660 |
| C64 | H65 | 1.102864 |
| C64 | H66 | 1.110136 |
| C68 | H70 | 1.106609 |
| C68 | H71 | 1.103323 |
| C68 | H69 | 1.111360 |
Solvation input
| CPCM Dielectric | -0.01666814Eh |
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 | -1780.35386140 | Eh |
| Nuclear Repulsion | 4476.81405300 | Eh |
| Electronic Energy | -6257.16791440 | Eh |
| One Electron Energy | -11398.17741192 | Eh |
| Two Electron Energy | 5141.00949752 | Eh |
| Potential Energy | -3475.19692472 | Eh |
| Kinetic Energy | 1694.84306332 | Eh |
| Virial Ratio | 2.05045352 | |
| MP2 Energy | -1783.20498188 | Eh |
| Dispersion correction | -0.072622642 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.99357 | 1.04237 | -1.95120 |
| y | -84.61026 | 82.71537 | -1.89489 |
| z | 81.70720 | -79.71171 | 1.99548 |
| μ [Debye] | 8.57447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.3538614 | Eh |
| CPCM Dielectric | -0.01666814 | Eh |
| Nuclear Repulsion | 4476.814053 | Eh |
| MP2 Energy | -1783.20498188 | Eh |
| Dispersion correction | -0.072622642 | Eh |
Report data
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