GENERAL INFO
| Title: | /3b-potol3/3b-potol3-03-c1/3b-potol3-03-c1-orcasp 3b-potol3-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5080 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.263783 |
| Pd1 | O4 | 2.108802 |
| Pd1 | C10 | 2.361682 |
| Pd1 | C9 | 2.303437 |
| Pd1 | O2 | 1.993809 |
| O2 | H3 | 0.977703 |
| O4 | H6 | 0.979298 |
| O4 | B7 | 1.586289 |
| O5 | B7 | 1.442183 |
| O5 | H27 | 0.973210 |
| B7 | O8 | 1.437550 |
| B7 | C9 | 1.654763 |
| O8 | H26 | 0.971373 |
| C9 | C11 | 1.440649 |
| C9 | C10 | 1.421945 |
| C10 | C14 | 1.443808 |
| C10 | H21 | 1.104111 |
| C11 | C12 | 1.376773 |
| C11 | H19 | 1.100966 |
| C12 | C13 | 1.436636 |
| C12 | H20 | 1.102193 |
| C13 | C14 | 1.435491 |
| C13 | C18 | 1.419862 |
| C14 | C15 | 1.419594 |
| C15 | C16 | 1.392805 |
| C15 | H24 | 1.101114 |
| C16 | C17 | 1.415124 |
| C16 | H25 | 1.100607 |
| C17 | C18 | 1.391654 |
| C17 | H22 | 1.100684 |
| C18 | H23 | 1.100787 |
| P28 | C43 | 1.837492 |
| P28 | C29 | 1.856065 |
| P28 | C57 | 1.852834 |
| C29 | C41 | 1.413006 |
| C29 | C30 | 1.425852 |
| C30 | C35 | 1.409799 |
| C30 | C31 | 1.501628 |
| C31 | H33 | 1.106732 |
| C31 | H32 | 1.106225 |
| C31 | H34 | 1.113018 |
| C35 | C37 | 1.400809 |
| C35 | H36 | 1.101206 |
| C37 | H38 | 1.100492 |
| C37 | C39 | 1.400633 |
| C39 | C41 | 1.401194 |
| C39 | H40 | 1.100138 |
| C41 | H42 | 1.098673 |
| C43 | C44 | 1.410704 |
| C43 | C52 | 1.424103 |
| C44 | H45 | 1.099025 |
| C44 | C46 | 1.398701 |
| C46 | H47 | 1.099891 |
| C46 | C48 | 1.402364 |
| C48 | H51 | 1.100493 |
| C48 | C49 | 1.399811 |
| C49 | H50 | 1.101583 |
| C49 | C52 | 1.410947 |
| C52 | C53 | 1.507634 |
| C53 | H55 | 1.110039 |
| C53 | H54 | 1.105865 |
| C53 | H56 | 1.106275 |
| C57 | C58 | 1.411541 |
| C57 | C66 | 1.426733 |
| C58 | H59 | 1.101506 |
| C58 | C60 | 1.400667 |
| C60 | H61 | 1.100048 |
| C60 | C62 | 1.400882 |
| C62 | H65 | 1.100778 |
| C62 | C63 | 1.401300 |
| C63 | C66 | 1.411395 |
| C63 | H64 | 1.101621 |
| C66 | C67 | 1.510019 |
| C67 | H70 | 1.107270 |
| C67 | H69 | 1.109822 |
| C67 | H68 | 1.105268 |
Solvation input
| CPCM Dielectric | -0.02084998Eh |
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 | -1990.48417605 | Eh |
| Nuclear Repulsion | 5104.52014413 | Eh |
| Electronic Energy | -7095.00432018 | Eh |
| One Electron Energy | -12939.55928312 | Eh |
| Two Electron Energy | 5844.55496294 | Eh |
| Potential Energy | -3894.85047999 | Eh |
| Kinetic Energy | 1904.36630395 | Eh |
| Virial Ratio | 2.04522127 | |
| MP2 Energy | -1993.60016396 | Eh |
| Dispersion correction | -0.076092122 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 72.51053 | -69.10872 | 3.40181 |
| y | 31.45664 | -30.24066 | 1.21598 |
| z | -106.57927 | 104.02087 | -2.55840 |
| μ [Debye] | 11.25196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1990.48417605 | Eh |
| CPCM Dielectric | -0.02084998 | Eh |
| Nuclear Repulsion | 5104.52014413 | Eh |
| MP2 Energy | -1993.60016396 | Eh |
| Dispersion correction | -0.076092122 | Eh |
Report data
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