GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-04-ts-c1-c2/3g-ptbu2cy-04-ts-c1-c2-orcasp 3g-ptbu2cy-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4712 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.262173 |
| Pd1 | O2 | 2.022033 |
| Pd1 | C9 | 2.221187 |
| Pd1 | O4 | 2.137114 |
| O2 | H3 | 0.978097 |
| O4 | B7 | 1.505378 |
| O4 | H6 | 0.978384 |
| O5 | B7 | 1.420627 |
| O5 | H26 | 0.971794 |
| B7 | C9 | 1.847862 |
| B7 | O8 | 1.431510 |
| O8 | H27 | 0.973828 |
| C9 | C10 | 1.405965 |
| C9 | C11 | 1.438809 |
| C10 | C14 | 1.426093 |
| C10 | H21 | 1.104014 |
| C11 | H19 | 1.099814 |
| C11 | C12 | 1.381150 |
| C12 | H20 | 1.102131 |
| C12 | C13 | 1.429674 |
| C13 | C14 | 1.443340 |
| C13 | C18 | 1.423524 |
| C14 | C15 | 1.425612 |
| C15 | C16 | 1.387757 |
| C15 | H24 | 1.101463 |
| C16 | H25 | 1.100445 |
| C16 | C17 | 1.420750 |
| C17 | H22 | 1.100671 |
| C17 | C18 | 1.389352 |
| C18 | H23 | 1.101324 |
| P28 | C59 | 1.923157 |
| P28 | C29 | 1.894199 |
| P28 | C46 | 1.926345 |
| C29 | C43 | 1.542922 |
| C29 | C30 | 1.544900 |
| C29 | H42 | 1.111926 |
| C30 | H31 | 1.108761 |
| C30 | H32 | 1.109571 |
| C30 | C33 | 1.534546 |
| C33 | H35 | 1.108286 |
| C33 | H34 | 1.109827 |
| C33 | C36 | 1.530826 |
| C36 | C38 | 1.531076 |
| C36 | H41 | 1.110190 |
| C36 | H37 | 1.113926 |
| C38 | H40 | 1.110424 |
| C38 | C43 | 1.537294 |
| C38 | H39 | 1.113362 |
| C43 | H45 | 1.106273 |
| C43 | H44 | 1.109026 |
| C46 | C55 | 1.539115 |
| C46 | C47 | 1.544508 |
| C46 | C51 | 1.540503 |
| C47 | H48 | 1.104525 |
| C47 | H50 | 1.111188 |
| C47 | H49 | 1.106680 |
| C51 | H53 | 1.106163 |
| C51 | H52 | 1.106329 |
| C51 | H54 | 1.110889 |
| C55 | H58 | 1.106558 |
| C55 | H57 | 1.110951 |
| C55 | H56 | 1.105692 |
| C59 | C68 | 1.543459 |
| C59 | C60 | 1.541521 |
| C59 | C64 | 1.539472 |
| C60 | H62 | 1.106433 |
| C60 | H61 | 1.107328 |
| C60 | H63 | 1.110704 |
| C64 | H66 | 1.111058 |
| C64 | H67 | 1.106261 |
| C64 | H65 | 1.104440 |
| C68 | H69 | 1.110764 |
| C68 | H70 | 1.108625 |
| C68 | H71 | 1.104014 |
Solvation input
| CPCM Dielectric | -0.01431282Eh |
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 | -1729.24166611 | Eh |
| Nuclear Repulsion | 4119.32861783 | Eh |
| Electronic Energy | -5848.57028394 | Eh |
| One Electron Energy | -10620.89774496 | Eh |
| Two Electron Energy | 4772.32746102 | Eh |
| Potential Energy | -3373.48323270 | Eh |
| Kinetic Energy | 1644.24156659 | Eh |
| Virial Ratio | 2.05169563 | |
| MP2 Energy | -1731.96520042 | Eh |
| Dispersion correction | -0.066431286 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.08632 | 0.55537 | 0.46905 |
| y | 128.59748 | -125.90936 | 2.68812 |
| z | -61.63366 | 60.63003 | -1.00363 |
| μ [Debye] | 7.39014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1729.24166611 | Eh |
| CPCM Dielectric | -0.01431282 | Eh |
| Nuclear Repulsion | 4119.32861783 | Eh |
| MP2 Energy | -1731.96520042 | Eh |
| Dispersion correction | -0.066431286 | Eh |
Report data
This HTML file
