GENERAL INFO
| Title: | /9g-pet3/9g-pet3-08-c3-boh3 9g-pet3-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/344 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O9 | 2.170843 |
| Pd1 | O7 | 2.184767 |
| Pd1 | P31 | 2.225576 |
| Pd1 | C17 | 1.977529 |
| O2 | H3 | 0.971212 |
| O2 | B4 | 1.434019 |
| B4 | O5 | 1.450660 |
| B4 | O6 | 1.519332 |
| B4 | O7 | 1.543886 |
| O5 | H29 | 0.972060 |
| O6 | H30 | 0.974479 |
| O7 | H8 | 0.975460 |
| O9 | H11 | 1.045755 |
| O9 | H10 | 0.976748 |
| H12 | C14 | 1.101320 |
| H13 | C15 | 1.102187 |
| C14 | C17 | 1.429955 |
| C14 | C15 | 1.388191 |
| C15 | C18 | 1.425789 |
| H16 | C19 | 1.101664 |
| C17 | C20 | 1.394503 |
| C18 | C21 | 1.443448 |
| C18 | C19 | 1.425540 |
| C19 | C22 | 1.387418 |
| C20 | C21 | 1.428550 |
| C20 | H24 | 1.103069 |
| C21 | C25 | 1.426862 |
| C22 | H23 | 1.100612 |
| C22 | C26 | 1.421703 |
| C25 | C26 | 1.387262 |
| C25 | H27 | 1.101642 |
| C26 | H28 | 1.100857 |
| P31 | C42 | 1.851047 |
| P31 | C32 | 1.849336 |
| P31 | C37 | 1.850726 |
| C32 | H47 | 1.111454 |
| C32 | H48 | 1.108436 |
| C32 | C33 | 1.530190 |
| C33 | H35 | 1.107938 |
| C33 | H36 | 1.109096 |
| C33 | H34 | 1.108735 |
| C37 | C38 | 1.529057 |
| C37 | H52 | 1.110037 |
| C37 | H51 | 1.109121 |
| C38 | H41 | 1.108517 |
| C38 | H39 | 1.108590 |
| C38 | H40 | 1.108829 |
| C42 | H49 | 1.110768 |
| C42 | C43 | 1.529562 |
| C42 | H50 | 1.110728 |
| C43 | H45 | 1.109816 |
| C43 | H46 | 1.108495 |
| C43 | H44 | 1.108823 |
Solvation input
| CPCM Dielectric | -0.01426793Eh |
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 | -1493.36708649 | Eh |
| Nuclear Repulsion | 2665.30614367 | Eh |
| Electronic Energy | -4158.67323016 | Eh |
| One Electron Energy | -7405.49485933 | Eh |
| Two Electron Energy | 3246.82162918 | Eh |
| Potential Energy | -2902.93264129 | Eh |
| Kinetic Energy | 1409.56555480 | Eh |
| Virial Ratio | 2.05945203 | |
| MP2 Energy | -1495.56140794 | Eh |
| Dispersion correction | -0.043881367 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.05896 | -56.82029 | 0.23867 |
| y | 44.14759 | -42.18244 | 1.96516 |
| z | -28.56002 | 28.84634 | 0.28631 |
| μ [Debye] | 5.08409 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1493.36708649 | Eh |
| CPCM Dielectric | -0.01426793 | Eh |
| Nuclear Repulsion | 2665.30614367 | Eh |
| MP2 Energy | -1495.56140794 | Eh |
| Dispersion correction | -0.043881367 | Eh |
Report data
This HTML file
