GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-03-c1/9a-cbujohnphos-03-c1-orcasp 9a-cbujohnphos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3226 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.309617 |
| Pd1 | O4 | 2.114718 |
| Pd1 | C9 | 2.263811 |
| Pd1 | P28 | 2.241041 |
| Pd1 | O2 | 2.010440 |
| O2 | H3 | 0.978163 |
| O4 | H6 | 0.979249 |
| O4 | B7 | 1.586475 |
| O5 | B7 | 1.445893 |
| O5 | H27 | 0.973114 |
| B7 | C9 | 1.655317 |
| B7 | O8 | 1.436192 |
| O8 | H26 | 0.971431 |
| C9 | C10 | 1.423611 |
| C9 | C11 | 1.445031 |
| C10 | H21 | 1.103892 |
| C10 | C14 | 1.447739 |
| C11 | C12 | 1.376428 |
| C11 | H19 | 1.100780 |
| C12 | C13 | 1.439817 |
| C12 | H20 | 1.102537 |
| C13 | C18 | 1.420815 |
| C13 | C14 | 1.436111 |
| C14 | C15 | 1.417518 |
| C15 | H24 | 1.099400 |
| C15 | C16 | 1.393068 |
| C16 | C17 | 1.415558 |
| C16 | H25 | 1.100631 |
| C17 | C18 | 1.393229 |
| C17 | H22 | 1.100632 |
| C18 | H23 | 1.101616 |
| P28 | C29 | 1.850086 |
| P28 | C61 | 1.855233 |
| P28 | C50 | 1.847572 |
| C29 | C30 | 1.427884 |
| C29 | C48 | 1.414397 |
| C30 | C31 | 1.413817 |
| C30 | C37 | 1.497151 |
| C31 | H32 | 1.100394 |
| C31 | C33 | 1.400221 |
| C33 | H34 | 1.100466 |
| C33 | C35 | 1.400503 |
| C35 | H36 | 1.100222 |
| C35 | C48 | 1.401054 |
| C37 | C46 | 1.412752 |
| C37 | C38 | 1.412467 |
| C38 | H39 | 1.100802 |
| C38 | C40 | 1.402397 |
| C40 | H41 | 1.100684 |
| C40 | C42 | 1.404443 |
| C42 | C44 | 1.403561 |
| C42 | H43 | 1.100895 |
| C44 | C46 | 1.403632 |
| C44 | H45 | 1.100725 |
| C46 | H47 | 1.101071 |
| C48 | H49 | 1.098072 |
| C50 | C51 | 1.555133 |
| C50 | C57 | 1.548963 |
| C50 | H60 | 1.108168 |
| C51 | C53 | 1.550807 |
| C51 | H56 | 1.108034 |
| C51 | H52 | 1.110162 |
| C53 | H54 | 1.108158 |
| C53 | C57 | 1.548616 |
| C53 | H55 | 1.108648 |
| C57 | H58 | 1.107464 |
| C57 | H59 | 1.104430 |
| C61 | C68 | 1.555096 |
| C61 | H71 | 1.110330 |
| C61 | C62 | 1.557199 |
| C62 | H63 | 1.108254 |
| C62 | H67 | 1.108326 |
| C62 | C64 | 1.548288 |
| C64 | C68 | 1.549698 |
| C64 | H66 | 1.109368 |
| C64 | H65 | 1.107293 |
| C68 | H70 | 1.108842 |
| C68 | H69 | 1.108979 |
Solvation input
| CPCM Dielectric | -0.01798233Eh |
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 | -1953.62158414 | Eh |
| Nuclear Repulsion | 5011.62727237 | Eh |
| Electronic Energy | -6965.24885652 | Eh |
| One Electron Energy | -12704.78038763 | Eh |
| Two Electron Energy | 5739.53153112 | Eh |
| Potential Energy | -3821.30676081 | Eh |
| Kinetic Energy | 1867.68517666 | Eh |
| Virial Ratio | 2.04601226 | |
| MP2 Energy | -1956.68749523 | Eh |
| Dispersion correction | -0.073268687 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.51204 | -33.57712 | 1.93492 |
| y | -110.71139 | 107.01658 | -3.69482 |
| z | 5.67356 | -5.27450 | 0.39906 |
| μ [Debye] | 10.64975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.62158414 | Eh |
| CPCM Dielectric | -0.01798233 | Eh |
| Nuclear Repulsion | 5011.62727237 | Eh |
| MP2 Energy | -1956.68749523 | Eh |
| Dispersion correction | -0.073268687 | Eh |
Report data
This HTML file
