GENERAL INFO
| Title: | /3p-sphos/3p-sphos-11-c4/3p-sphos-11-c4-orcasp 3p-sphos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4078 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H45O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C8 | 2.308642 |
| Pd1 | O4 | 2.052997 |
| Pd1 | C7 | 2.246855 |
| Pd1 | P24 | 2.320760 |
| Pd1 | O2 | 1.979218 |
| O2 | H3 | 0.989340 |
| O4 | H5 | 0.978130 |
| H6 | C7 | 1.099009 |
| C7 | C9 | 1.437254 |
| C7 | C8 | 1.417802 |
| C8 | C12 | 1.445942 |
| C8 | H19 | 1.100584 |
| C9 | C10 | 1.374236 |
| C9 | H17 | 1.098969 |
| C10 | C11 | 1.438303 |
| C10 | H18 | 1.099588 |
| C11 | C16 | 1.420626 |
| C11 | C12 | 1.438420 |
| C12 | C13 | 1.417486 |
| C13 | C14 | 1.393615 |
| C13 | H22 | 1.101118 |
| C14 | H23 | 1.100456 |
| C14 | C15 | 1.414924 |
| C15 | C16 | 1.392927 |
| C15 | H20 | 1.100458 |
| C16 | H21 | 1.101534 |
| P24 | C42 | 1.878899 |
| P24 | C59 | 1.856034 |
| P24 | C25 | 1.874375 |
| C25 | H38 | 1.111310 |
| C25 | C39 | 1.541245 |
| C25 | C26 | 1.539522 |
| C26 | C27 | 1.537053 |
| C26 | H36 | 1.105713 |
| C26 | H37 | 1.109297 |
| C27 | H29 | 1.112145 |
| C27 | H28 | 1.111341 |
| C27 | C30 | 1.533916 |
| C30 | H32 | 1.114068 |
| C30 | H31 | 1.110830 |
| C30 | C33 | 1.533604 |
| C33 | H35 | 1.110606 |
| C33 | H34 | 1.112306 |
| C33 | C39 | 1.534778 |
| C39 | H40 | 1.112242 |
| C39 | H41 | 1.106155 |
| C42 | H55 | 1.113082 |
| C42 | C56 | 1.539745 |
| C42 | C43 | 1.545646 |
| C43 | H54 | 1.107900 |
| C43 | H53 | 1.109802 |
| C43 | C44 | 1.535870 |
| C44 | C47 | 1.532860 |
| C44 | H45 | 1.110528 |
| C44 | H46 | 1.109862 |
| C47 | H48 | 1.110432 |
| C47 | H49 | 1.113657 |
| C47 | C50 | 1.532784 |
| C50 | H51 | 1.113717 |
| C50 | C56 | 1.534706 |
| C50 | H52 | 1.110395 |
| C56 | H57 | 1.109840 |
| C56 | H58 | 1.108515 |
| C59 | C68 | 1.429043 |
| C59 | C60 | 1.412814 |
| C60 | C61 | 1.400954 |
| C60 | H67 | 1.097124 |
| C61 | H62 | 1.100851 |
| C61 | C63 | 1.400028 |
| C63 | C65 | 1.400053 |
| C63 | H64 | 1.100576 |
| C65 | C68 | 1.410832 |
| C65 | H66 | 1.100048 |
| C68 | C69 | 1.496563 |
| C69 | C70 | 1.417268 |
| C69 | C82 | 1.420858 |
| C70 | O71 | 1.357670 |
| C70 | C76 | 1.411919 |
| O71 | C72 | 1.423521 |
| C72 | H74 | 1.104827 |
| C72 | H73 | 1.110133 |
| C72 | H75 | 1.111490 |
| C76 | C78 | 1.397005 |
| C76 | H77 | 1.095743 |
| C78 | H81 | 1.100494 |
| C78 | C79 | 1.401623 |
| C79 | C82 | 1.408323 |
| C79 | H80 | 1.096837 |
| C82 | O83 | 1.367006 |
| O83 | C84 | 1.414550 |
| C84 | H85 | 1.105880 |
| C84 | H87 | 1.111996 |
| C84 | H86 | 1.112871 |
Solvation input
| CPCM Dielectric | -0.01747454Eh |
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 | -2163.19572731 | Eh |
| Nuclear Repulsion | 6321.87382417 | Eh |
| Electronic Energy | -8485.06955148 | Eh |
| One Electron Energy | -15604.04580157 | Eh |
| Two Electron Energy | 7118.97625009 | Eh |
| Potential Energy | -4239.44136526 | Eh |
| Kinetic Energy | 2076.24563796 | Eh |
| Virial Ratio | 2.04187852 | |
| MP2 Energy | -2166.70893099 | Eh |
| Dispersion correction | -0.087473936 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.37687 | 57.80421 | 0.42735 |
| y | 110.04315 | -108.72157 | 1.32158 |
| z | 98.82779 | -96.37933 | 2.44846 |
| μ [Debye] | 7.15512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2163.19572731 | Eh |
| CPCM Dielectric | -0.01747454 | Eh |
| Nuclear Repulsion | 6321.87382417 | Eh |
| MP2 Energy | -2166.70893099 | Eh |
| Dispersion correction | -0.087473936 | Eh |
Report data
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