GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-34-ya 3a-iprjohnphos-34-ya-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1492 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C48 | 2.282773 |
| Pd1 | O2 | 2.110131 |
| Pd1 | C47 | 2.302157 |
| Pd1 | P28 | 2.236302 |
| Pd1 | O7 | 1.982159 |
| O2 | H4 | 0.977759 |
| O2 | B5 | 1.578544 |
| O3 | H27 | 0.972511 |
| O3 | B5 | 1.477154 |
| B5 | C9 | 1.624668 |
| B5 | O6 | 1.439689 |
| O6 | H26 | 0.973764 |
| O7 | H8 | 1.008459 |
| C9 | C10 | 1.393201 |
| C9 | C11 | 1.431120 |
| C10 | C14 | 1.426839 |
| C10 | H21 | 1.102923 |
| C11 | C12 | 1.387750 |
| C11 | H19 | 1.103084 |
| C12 | C13 | 1.426638 |
| C12 | H20 | 1.102741 |
| C13 | C18 | 1.425812 |
| C13 | C14 | 1.444494 |
| C14 | C15 | 1.427099 |
| C15 | C16 | 1.388217 |
| C15 | H24 | 1.101947 |
| C16 | C17 | 1.421672 |
| C16 | H25 | 1.100978 |
| C17 | H22 | 1.100890 |
| C17 | C18 | 1.388125 |
| C18 | H23 | 1.102122 |
| P28 | C29 | 1.861021 |
| P28 | C37 | 1.823855 |
| P28 | C33 | 1.861332 |
| C29 | C30 | 1.532737 |
| C29 | C31 | 1.530364 |
| C29 | H32 | 1.113454 |
| C30 | H59 | 1.109144 |
| C30 | H58 | 1.109616 |
| C30 | H60 | 1.107194 |
| C31 | H63 | 1.109859 |
| C31 | H61 | 1.109522 |
| C31 | H62 | 1.107398 |
| C33 | C34 | 1.533211 |
| C33 | C35 | 1.534383 |
| C33 | H36 | 1.113746 |
| C34 | H68 | 1.109438 |
| C34 | H69 | 1.109083 |
| C34 | H67 | 1.108964 |
| C35 | H66 | 1.108612 |
| C35 | H65 | 1.109281 |
| C35 | H64 | 1.107310 |
| C37 | C46 | 1.415493 |
| C37 | C38 | 1.408931 |
| C38 | H39 | 1.100499 |
| C38 | C40 | 1.401829 |
| C40 | H41 | 1.100267 |
| C40 | C42 | 1.404607 |
| C42 | C44 | 1.401792 |
| C42 | H43 | 1.100477 |
| C44 | C46 | 1.411082 |
| C44 | H45 | 1.100502 |
| C46 | C47 | 1.503142 |
| C47 | C48 | 1.443963 |
| C47 | C54 | 1.437061 |
| C48 | C49 | 1.427024 |
| C48 | H55 | 1.100366 |
| C49 | H50 | 1.100184 |
| C49 | C51 | 1.390655 |
| C51 | H56 | 1.100297 |
| C51 | C52 | 1.422865 |
| C52 | H53 | 1.098479 |
| C52 | C54 | 1.387226 |
| C54 | H57 | 1.099878 |
Solvation input
| CPCM Dielectric | -0.02220185Eh |
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 | -1877.69158964 | Eh |
| Nuclear Repulsion | 4549.68257839 | Eh |
| Electronic Energy | -6427.37416803 | Eh |
| One Electron Energy | -11680.28818061 | Eh |
| Two Electron Energy | 5252.91401258 | Eh |
| Potential Energy | -3669.69557759 | Eh |
| Kinetic Energy | 1792.00398795 | Eh |
| Virial Ratio | 2.04781664 | |
| MP2 Energy | -1880.62847074 | Eh |
| Dispersion correction | -0.068721064 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.82744 | -23.08530 | -2.25785 |
| y | 8.83748 | -12.92722 | -4.08974 |
| z | -87.44477 | 85.13528 | -2.30949 |
| μ [Debye] | 13.24606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.69158964 | Eh |
| CPCM Dielectric | -0.02220185 | Eh |
| Nuclear Repulsion | 4549.68257839 | Eh |
| MP2 Energy | -1880.62847074 | Eh |
| Dispersion correction | -0.068721064 | Eh |
Report data
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