GENERAL INFO
| Title: | /3b-potol3/3b-potol3-13-t1/3b-potol3-13-t1-orcasp 3b-potol3-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5060 |
| 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 | C9 | 2.318662 |
| Pd1 | O4 | 2.081792 |
| Pd1 | C10 | 2.372766 |
| Pd1 | O2 | 1.995882 |
| Pd1 | P28 | 2.264691 |
| O2 | H3 | 0.978522 |
| O4 | H6 | 0.979980 |
| O4 | B7 | 1.613894 |
| O5 | B7 | 1.433037 |
| O5 | H26 | 0.970994 |
| B7 | O8 | 1.445481 |
| B7 | C9 | 1.647763 |
| O8 | H27 | 0.972484 |
| C9 | C11 | 1.439857 |
| C9 | C10 | 1.419405 |
| C10 | C14 | 1.436695 |
| C10 | H21 | 1.104807 |
| C11 | H19 | 1.101167 |
| C11 | C12 | 1.379290 |
| C12 | H20 | 1.102338 |
| C12 | C13 | 1.433716 |
| C13 | C14 | 1.436580 |
| C13 | C18 | 1.421534 |
| C14 | C15 | 1.419514 |
| C15 | H24 | 1.101679 |
| C15 | C16 | 1.390258 |
| C16 | C17 | 1.417929 |
| C16 | H25 | 1.100672 |
| C17 | C18 | 1.390005 |
| C17 | H22 | 1.100718 |
| C18 | H23 | 1.101383 |
| P28 | C29 | 1.844833 |
| P28 | C43 | 1.845020 |
| P28 | C57 | 1.842534 |
| C29 | C41 | 1.411727 |
| C29 | C30 | 1.428971 |
| C30 | C35 | 1.411024 |
| C30 | C31 | 1.504968 |
| C31 | H32 | 1.106221 |
| C31 | H34 | 1.106391 |
| C31 | H33 | 1.111588 |
| C35 | C37 | 1.401148 |
| C35 | H36 | 1.101242 |
| C37 | H38 | 1.100587 |
| C37 | C39 | 1.401175 |
| C39 | H40 | 1.100160 |
| C39 | C41 | 1.400924 |
| C41 | H42 | 1.098657 |
| C43 | C44 | 1.414531 |
| C43 | C52 | 1.422526 |
| C44 | H45 | 1.100871 |
| C44 | C46 | 1.398912 |
| C46 | C48 | 1.403228 |
| C46 | H47 | 1.100173 |
| C48 | H51 | 1.100748 |
| C48 | C49 | 1.399648 |
| C49 | C52 | 1.413940 |
| C49 | H50 | 1.101154 |
| C52 | C53 | 1.502042 |
| C53 | H56 | 1.112353 |
| C53 | H55 | 1.113078 |
| C53 | H54 | 1.106428 |
| C57 | C66 | 1.425967 |
| C57 | C58 | 1.410387 |
| C58 | H59 | 1.099820 |
| C58 | C60 | 1.401053 |
| C60 | H61 | 1.100179 |
| C60 | C62 | 1.401961 |
| C62 | C63 | 1.401521 |
| C62 | H65 | 1.100468 |
| C63 | C66 | 1.410274 |
| C63 | H64 | 1.101319 |
| C66 | C67 | 1.507027 |
| C67 | H70 | 1.106421 |
| C67 | H68 | 1.110165 |
| C67 | H69 | 1.108484 |
Solvation input
| CPCM Dielectric | -0.01915935Eh |
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 | -1990.49840942 | Eh |
| Nuclear Repulsion | 4977.17403930 | Eh |
| Electronic Energy | -6967.67244872 | Eh |
| One Electron Energy | -12685.91356739 | Eh |
| Two Electron Energy | 5718.24111867 | Eh |
| Potential Energy | -3894.84016517 | Eh |
| Kinetic Energy | 1904.34175575 | Eh |
| Virial Ratio | 2.04524222 | |
| MP2 Energy | -1993.60463878 | Eh |
| Dispersion correction | -0.072221771 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.28320 | -59.66469 | 2.61851 |
| y | -18.18934 | 17.03542 | -1.15392 |
| z | 12.16654 | -12.03630 | 0.13024 |
| μ [Debye] | 7.28085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1990.49840942 | Eh |
| CPCM Dielectric | -0.01915935 | Eh |
| Nuclear Repulsion | 4977.1740393 | Eh |
| MP2 Energy | -1993.60463878 | Eh |
| Dispersion correction | -0.072221771 | Eh |
Report data
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