GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-15-t2/3f-pcy2tbu-15-t2-orcasp 3f-pcy2tbu-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4744 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.402548 |
| Pd1 | O4 | 2.192984 |
| Pd1 | C9 | 2.025291 |
| Pd1 | O2 | 1.983455 |
| O2 | H3 | 0.977513 |
| O4 | H5 | 0.975901 |
| O4 | B6 | 1.407640 |
| B6 | O8 | 1.353200 |
| B6 | O7 | 1.371953 |
| O7 | H26 | 0.973743 |
| O8 | H27 | 0.989628 |
| C9 | C11 | 1.433904 |
| C9 | C10 | 1.398268 |
| C10 | C14 | 1.429658 |
| C10 | H21 | 1.103331 |
| C11 | C12 | 1.387016 |
| C11 | H19 | 1.101486 |
| C12 | H20 | 1.102458 |
| C12 | C13 | 1.426746 |
| C13 | C18 | 1.425191 |
| C13 | C14 | 1.442560 |
| C14 | C15 | 1.426022 |
| C15 | C16 | 1.387538 |
| C15 | H24 | 1.101578 |
| C16 | C17 | 1.421369 |
| C16 | H25 | 1.100862 |
| C17 | H22 | 1.100718 |
| C17 | C18 | 1.387759 |
| C18 | H23 | 1.101664 |
| P28 | C59 | 1.884066 |
| P28 | C29 | 1.923037 |
| P28 | C42 | 1.874207 |
| C29 | C34 | 1.541052 |
| C29 | C38 | 1.537593 |
| C29 | C30 | 1.543222 |
| C30 | H31 | 1.107264 |
| C30 | H32 | 1.111189 |
| C30 | H33 | 1.108422 |
| C34 | H36 | 1.111020 |
| C34 | H35 | 1.108383 |
| C34 | H37 | 1.109439 |
| C38 | H39 | 1.111205 |
| C38 | H40 | 1.107366 |
| C38 | H41 | 1.107826 |
| C42 | H58 | 1.111037 |
| C42 | C55 | 1.537243 |
| C42 | C43 | 1.543048 |
| C43 | C46 | 1.534428 |
| C43 | H45 | 1.111215 |
| C43 | H44 | 1.109784 |
| C46 | H47 | 1.110266 |
| C46 | C48 | 1.533842 |
| C46 | H54 | 1.113022 |
| C48 | H50 | 1.110341 |
| C48 | H49 | 1.114070 |
| C48 | C51 | 1.533439 |
| C51 | H53 | 1.113221 |
| C51 | H52 | 1.110580 |
| C51 | C55 | 1.537198 |
| C55 | H57 | 1.109061 |
| C55 | H56 | 1.113013 |
| C59 | C73 | 1.544078 |
| C59 | H60 | 1.112726 |
| C59 | C61 | 1.543189 |
| C61 | C64 | 1.534455 |
| C61 | H62 | 1.107417 |
| C61 | H63 | 1.116295 |
| C64 | H66 | 1.110176 |
| C64 | H65 | 1.113105 |
| C64 | C67 | 1.531355 |
| C67 | H71 | 1.109904 |
| C67 | C68 | 1.531149 |
| C67 | H72 | 1.114428 |
| C68 | C73 | 1.534042 |
| C68 | H70 | 1.109830 |
| C68 | H69 | 1.113339 |
| C73 | H74 | 1.106897 |
| C73 | H75 | 1.109875 |
Solvation input
| CPCM Dielectric | -0.01429979Eh |
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 | -1806.47474888 | Eh |
| Nuclear Repulsion | 4220.07991016 | Eh |
| Electronic Energy | -6026.55465904 | Eh |
| One Electron Energy | -10925.10136859 | Eh |
| Two Electron Energy | 4898.54670955 | Eh |
| Potential Energy | -3527.58012448 | Eh |
| Kinetic Energy | 1721.10537560 | Eh |
| Virial Ratio | 2.04960148 | |
| MP2 Energy | -1809.32608817 | Eh |
| Dispersion correction | -0.064172006 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.83391 | -69.57658 | 2.25733 |
| y | -11.31126 | 10.03098 | -1.28028 |
| z | -2.53930 | 1.12983 | -1.40948 |
| μ [Debye] | 7.50640 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1806.47474888 | Eh |
| CPCM Dielectric | -0.01429979 | Eh |
| Nuclear Repulsion | 4220.07991016 | Eh |
| MP2 Energy | -1809.32608817 | Eh |
| Dispersion correction | -0.064172006 | Eh |
Report data
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