GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome06-c2-h2o/3h-ptbu3-6ome06-c2-h2o-orcasp 3h_ptbu3_6ome06_c2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5592 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H42BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.963094 |
| Pd1 | O2 | 2.158289 |
| Pd1 | O7 | 2.225407 |
| Pd1 | P30 | 2.290633 |
| O2 | H3 | 0.976380 |
| O2 | B4 | 1.535715 |
| B4 | O7 | 1.521357 |
| B4 | O6 | 1.458767 |
| B4 | O5 | 1.429165 |
| O5 | H28 | 0.971588 |
| O6 | H29 | 0.972861 |
| O7 | H8 | 0.975602 |
| O9 | H10 | 0.977781 |
| O9 | H11 | 0.992478 |
| H12 | C14 | 1.101379 |
| H13 | C15 | 1.101677 |
| C14 | C15 | 1.386403 |
| C14 | C17 | 1.430969 |
| C15 | C18 | 1.429124 |
| H16 | C19 | 1.100056 |
| C17 | C20 | 1.390655 |
| C18 | C19 | 1.418344 |
| C18 | C21 | 1.444165 |
| C19 | C22 | 1.395440 |
| C20 | C21 | 1.430003 |
| C20 | H23 | 1.102304 |
| C21 | C24 | 1.422416 |
| C22 | O70 | 1.364910 |
| C22 | C25 | 1.426280 |
| C24 | H26 | 1.101540 |
| C24 | C25 | 1.388829 |
| C25 | H27 | 1.098274 |
| P30 | C57 | 1.949844 |
| P30 | C44 | 1.943732 |
| P30 | C31 | 1.948742 |
| C31 | C36 | 1.541752 |
| C31 | C32 | 1.543719 |
| C31 | C40 | 1.542161 |
| C32 | H34 | 1.110765 |
| C32 | H35 | 1.101593 |
| C32 | H33 | 1.100905 |
| C36 | H39 | 1.104750 |
| C36 | H38 | 1.105691 |
| C36 | H37 | 1.110447 |
| C40 | H42 | 1.103504 |
| C40 | H41 | 1.105992 |
| C40 | H43 | 1.110750 |
| C44 | C45 | 1.540856 |
| C44 | C53 | 1.539166 |
| C44 | C49 | 1.544238 |
| C45 | H46 | 1.107980 |
| C45 | H47 | 1.105182 |
| C45 | H48 | 1.110162 |
| C49 | H52 | 1.111238 |
| C49 | H50 | 1.110806 |
| C49 | H51 | 1.104262 |
| C53 | H56 | 1.110984 |
| C53 | H55 | 1.105948 |
| C53 | H54 | 1.103950 |
| C57 | C66 | 1.538811 |
| C57 | C62 | 1.542011 |
| C57 | C58 | 1.545596 |
| C58 | H61 | 1.109490 |
| C58 | H60 | 1.110867 |
| C58 | H59 | 1.103660 |
| C62 | H64 | 1.105909 |
| C62 | H65 | 1.110802 |
| C62 | H63 | 1.105898 |
| C66 | H67 | 1.105010 |
| C66 | H68 | 1.106014 |
| C66 | H69 | 1.110936 |
| O70 | C71 | 1.412812 |
| C71 | H72 | 1.106134 |
| C71 | H74 | 1.113901 |
| C71 | H73 | 1.113779 |
Solvation input
| CPCM Dielectric | -0.01644808Eh |
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 | -1842.60186401 | Eh |
| Nuclear Repulsion | 4245.15321395 | Eh |
| Electronic Energy | -6087.75507796 | Eh |
| One Electron Energy | -11029.68336990 | Eh |
| Two Electron Energy | 4941.92829195 | Eh |
| Potential Energy | -3599.95404656 | Eh |
| Kinetic Energy | 1757.35218255 | Eh |
| Virial Ratio | 2.04851030 | |
| MP2 Energy | -1845.4831854 | Eh |
| Dispersion correction | -0.065483523 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.62814 | -41.35875 | -0.73061 |
| y | 89.16851 | -86.57064 | 2.59787 |
| z | 13.91406 | -12.30709 | 1.60697 |
| μ [Debye] | 7.98345 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.60186401 | Eh |
| CPCM Dielectric | -0.01644808 | Eh |
| Nuclear Repulsion | 4245.15321395 | Eh |
| MP2 Energy | -1845.4831854 | Eh |
| Dispersion correction | -0.065483523 | Eh |
Report data
This HTML file
