GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-03-c1 3l-tbumephos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/984 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.107783 |
| Pd1 | C9 | 2.329833 |
| Pd1 | O2 | 2.013496 |
| Pd1 | P28 | 2.283474 |
| O2 | H3 | 0.977770 |
| O4 | B7 | 1.580325 |
| O4 | H6 | 0.980308 |
| O5 | B7 | 1.443807 |
| O5 | H27 | 0.973003 |
| B7 | O8 | 1.437486 |
| B7 | C9 | 1.654434 |
| O8 | H26 | 0.971519 |
| C9 | C11 | 1.442324 |
| C9 | C10 | 1.419277 |
| C10 | H21 | 1.103052 |
| C10 | C14 | 1.442133 |
| C11 | H19 | 1.101012 |
| C11 | C12 | 1.377349 |
| C12 | H20 | 1.102487 |
| C12 | C13 | 1.438159 |
| C13 | C18 | 1.420787 |
| C13 | C14 | 1.436324 |
| C14 | C15 | 1.420115 |
| C15 | H24 | 1.100551 |
| C15 | C16 | 1.391452 |
| C16 | H25 | 1.100640 |
| C16 | C17 | 1.416590 |
| C17 | H22 | 1.100736 |
| C17 | C18 | 1.392220 |
| C18 | H23 | 1.101528 |
| P28 | C29 | 1.919621 |
| P28 | C42 | 1.948342 |
| P28 | C55 | 1.873637 |
| C29 | C30 | 1.534259 |
| C29 | C38 | 1.538007 |
| C29 | C34 | 1.536017 |
| C30 | H31 | 1.100894 |
| C30 | H33 | 1.110230 |
| C30 | H32 | 1.102274 |
| C34 | H36 | 1.110139 |
| C34 | H35 | 1.104600 |
| C34 | H37 | 1.105610 |
| C38 | H39 | 1.110821 |
| C38 | H40 | 1.107238 |
| C38 | H41 | 1.104657 |
| C42 | C47 | 1.540667 |
| C42 | C43 | 1.540679 |
| C42 | C51 | 1.546868 |
| C43 | H45 | 1.106730 |
| C43 | H44 | 1.107231 |
| C43 | H46 | 1.110286 |
| C47 | H49 | 1.105168 |
| C47 | H48 | 1.110349 |
| C47 | H50 | 1.106803 |
| C51 | H54 | 1.109237 |
| C51 | H52 | 1.105047 |
| C51 | H53 | 1.110959 |
| C55 | C56 | 1.415659 |
| C55 | C64 | 1.433523 |
| C56 | H63 | 1.095268 |
| C56 | C57 | 1.399287 |
| C57 | H58 | 1.100181 |
| C57 | C59 | 1.399863 |
| C59 | C61 | 1.398306 |
| C59 | H60 | 1.100411 |
| C61 | C64 | 1.415595 |
| C61 | H62 | 1.100496 |
| C64 | C65 | 1.503801 |
| C65 | C66 | 1.423706 |
| C65 | C77 | 1.411434 |
| C66 | C71 | 1.409659 |
| C66 | C67 | 1.511904 |
| C67 | H68 | 1.106898 |
| C67 | H70 | 1.111002 |
| C67 | H69 | 1.107585 |
| C71 | H72 | 1.101731 |
| C71 | C73 | 1.401954 |
| C73 | H76 | 1.101083 |
| C73 | C74 | 1.401562 |
| C74 | H75 | 1.100523 |
| C74 | C77 | 1.402722 |
| C77 | H78 | 1.100073 |
Solvation input
| CPCM Dielectric | -0.01835888Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1995.18682718 | Eh |
| Nuclear Repulsion | 5376.32618318 | Eh |
| Electronic Energy | -7371.51301036 | Eh |
| One Electron Energy | -13488.55955652 | Eh |
| Two Electron Energy | 6117.04654616 | Eh |
| Potential Energy | -3904.21613421 | Eh |
| Kinetic Energy | 1909.02930703 | Eh |
| Virial Ratio | 2.04513159 | |
| MP2 Energy | -1998.3722029 | Eh |
| Dispersion correction | -0.080619655 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.23585 | -40.11092 | 2.12492 |
| y | 70.21515 | -67.83563 | 2.37951 |
| z | 83.60109 | -80.77731 | 2.82378 |
| μ [Debye] | 10.82911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1995.18682718 | Eh |
| CPCM Dielectric | -0.01835888 | Eh |
| Nuclear Repulsion | 5376.32618318 | Eh |
| MP2 Energy | -1998.3722029 | Eh |
| Dispersion correction | -0.080619655 | Eh |
Report data
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