GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-18-t3-boh3 9b-cptjohnphos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/600 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.011507 |
| Pd1 | O2 | 2.033769 |
| Pd1 | O4 | 2.181315 |
| Pd1 | P31 | 2.418383 |
| O2 | H3 | 0.978716 |
| O4 | H6 | 0.984029 |
| O4 | H5 | 0.993094 |
| O7 | B9 | 1.382748 |
| O7 | H8 | 0.992529 |
| B9 | O10 | 1.379207 |
| B9 | O11 | 1.379195 |
| O10 | H29 | 1.004772 |
| O11 | H30 | 0.973029 |
| C12 | C13 | 1.394155 |
| C12 | C14 | 1.432837 |
| C13 | C17 | 1.427947 |
| C13 | H24 | 1.102004 |
| C14 | H22 | 1.103921 |
| C14 | C15 | 1.390884 |
| C15 | H23 | 1.102229 |
| C15 | C16 | 1.424444 |
| C16 | C21 | 1.426212 |
| C16 | C17 | 1.443484 |
| C17 | C18 | 1.427019 |
| C18 | C19 | 1.386860 |
| C18 | H27 | 1.101445 |
| C19 | C20 | 1.422307 |
| C19 | H28 | 1.100762 |
| C20 | C21 | 1.386924 |
| C20 | H25 | 1.100619 |
| C21 | H26 | 1.101578 |
| P31 | C32 | 1.865672 |
| P31 | C67 | 1.862736 |
| P31 | C53 | 1.871019 |
| C32 | C51 | 1.413557 |
| C32 | C33 | 1.424292 |
| C33 | C34 | 1.489182 |
| C33 | C45 | 1.416087 |
| C34 | C35 | 1.418515 |
| C34 | C43 | 1.412435 |
| C35 | H36 | 1.101644 |
| C35 | C37 | 1.407455 |
| C37 | C39 | 1.404188 |
| C37 | H38 | 1.100829 |
| C39 | C41 | 1.403074 |
| C39 | H40 | 1.100169 |
| C41 | C43 | 1.403648 |
| C41 | H42 | 1.099666 |
| C43 | H44 | 1.097504 |
| C45 | H46 | 1.100457 |
| C45 | C47 | 1.398092 |
| C47 | C49 | 1.402449 |
| C47 | H48 | 1.100432 |
| C49 | C51 | 1.399465 |
| C49 | H50 | 1.100422 |
| C51 | H52 | 1.100570 |
| C53 | H54 | 1.108973 |
| C53 | C55 | 1.559410 |
| C53 | C64 | 1.561226 |
| C55 | C57 | 1.537824 |
| C55 | H56 | 1.106697 |
| C55 | H63 | 1.111865 |
| C57 | H58 | 1.112148 |
| C57 | C59 | 1.532270 |
| C57 | H62 | 1.108743 |
| C59 | H60 | 1.108580 |
| C59 | C64 | 1.536981 |
| C59 | H61 | 1.111187 |
| C64 | H66 | 1.108048 |
| C64 | H65 | 1.109529 |
| C67 | H68 | 1.114082 |
| C67 | C78 | 1.543786 |
| C67 | C69 | 1.537728 |
| C69 | C71 | 1.538085 |
| C69 | H70 | 1.108712 |
| C69 | H77 | 1.108512 |
| C71 | H72 | 1.110174 |
| C71 | H76 | 1.107655 |
| C71 | C73 | 1.552339 |
| C73 | H75 | 1.105955 |
| C73 | H74 | 1.108547 |
| C73 | C78 | 1.554682 |
| C78 | H80 | 1.107940 |
| C78 | H79 | 1.106925 |
Solvation input
| CPCM Dielectric | -0.01713081Eh |
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 | -2108.33527842 | Eh |
| Nuclear Repulsion | 5517.18871755 | Eh |
| Electronic Energy | -7625.52399597 | Eh |
| One Electron Energy | -13924.73711511 | Eh |
| Two Electron Energy | 6299.21311914 | Eh |
| Potential Energy | -4130.17681551 | Eh |
| Kinetic Energy | 2021.84153709 | Eh |
| Virial Ratio | 2.04277968 | |
| MP2 Energy | -2111.67019914 | Eh |
| Dispersion correction | -0.076603690 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.35340 | -32.00162 | 2.35178 |
| y | -2.96969 | 4.89340 | 1.92371 |
| z | -34.71878 | 36.72373 | 2.00496 |
| μ [Debye] | 9.25277 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2108.33527842 | Eh |
| CPCM Dielectric | -0.01713081 | Eh |
| Nuclear Repulsion | 5517.18871755 | Eh |
| MP2 Energy | -2111.67019914 | Eh |
| Dispersion correction | -0.076603690 | Eh |
Report data
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