GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-03-c1 9d-mejohnphos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/524 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.274929 |
| Pd1 | O4 | 2.117969 |
| Pd1 | C9 | 2.277330 |
| Pd1 | O2 | 1.997551 |
| Pd1 | P28 | 2.257067 |
| O2 | H3 | 0.979075 |
| O4 | B7 | 1.598910 |
| O4 | H6 | 0.979364 |
| O5 | B7 | 1.447879 |
| O5 | H27 | 0.972715 |
| B7 | C9 | 1.649385 |
| B7 | O8 | 1.433840 |
| O8 | H26 | 0.971182 |
| C9 | C11 | 1.443857 |
| C9 | C10 | 1.425041 |
| C10 | C14 | 1.448232 |
| C10 | H21 | 1.105077 |
| C11 | H19 | 1.101076 |
| C11 | C12 | 1.376086 |
| C12 | C13 | 1.437795 |
| C12 | H20 | 1.101731 |
| C13 | C18 | 1.420922 |
| C13 | C14 | 1.434930 |
| C14 | C15 | 1.419241 |
| C15 | C16 | 1.393573 |
| C15 | H24 | 1.101777 |
| C16 | C17 | 1.416448 |
| C16 | H25 | 1.100574 |
| C17 | H22 | 1.100650 |
| C17 | C18 | 1.391963 |
| C18 | H23 | 1.101041 |
| P28 | C29 | 1.842476 |
| P28 | C50 | 1.831623 |
| P28 | C54 | 1.836194 |
| C29 | C48 | 1.409732 |
| C29 | C30 | 1.426010 |
| C30 | C31 | 1.410818 |
| C30 | C37 | 1.491037 |
| C31 | C33 | 1.401662 |
| C31 | H32 | 1.100529 |
| C33 | H34 | 1.100604 |
| C33 | C35 | 1.400774 |
| C35 | C48 | 1.401528 |
| C35 | H36 | 1.100278 |
| C37 | C38 | 1.409405 |
| C37 | C46 | 1.413494 |
| C38 | C40 | 1.401962 |
| C38 | H39 | 1.096385 |
| C40 | H41 | 1.099965 |
| C40 | C42 | 1.402281 |
| C42 | C44 | 1.406097 |
| C42 | H43 | 1.100764 |
| C44 | H45 | 1.100843 |
| C44 | C46 | 1.402252 |
| C46 | H47 | 1.101197 |
| C48 | H49 | 1.097990 |
| C50 | H51 | 1.104037 |
| C50 | H52 | 1.107316 |
| C50 | H53 | 1.105235 |
| C54 | H55 | 1.106342 |
| C54 | H56 | 1.107246 |
| C54 | H57 | 1.107919 |
Solvation input
| CPCM Dielectric | -0.01736380Eh |
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 | -1720.99807808 | Eh |
| Nuclear Repulsion | 3768.93390612 | Eh |
| Electronic Energy | -5489.93198420 | Eh |
| One Electron Energy | -9911.29047978 | Eh |
| Two Electron Energy | 4421.35849558 | Eh |
| Potential Energy | -3357.06525794 | Eh |
| Kinetic Energy | 1636.06717986 | Eh |
| Virial Ratio | 2.05191162 | |
| MP2 Energy | -1723.60312078 | Eh |
| Dispersion correction | -0.059487905 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 89.83027 | -86.40671 | 3.42356 |
| y | 2.17303 | -2.86317 | -0.69014 |
| z | -79.63032 | 79.81446 | 0.18414 |
| μ [Debye] | 8.88937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1720.99807808 | Eh |
| CPCM Dielectric | -0.0173638 | Eh |
| Nuclear Repulsion | 3768.93390612 | Eh |
| MP2 Energy | -1723.60312078 | Eh |
| Dispersion correction | -0.059487905 | Eh |
Report data
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