GENERAL INFO
| Title: | /3b-potol3/3b-potol3-18-t3-boh3/3b-potol3-18-t3-boh3-orcasp 3b-potol3-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5050 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.182895 |
| Pd1 | C12 | 2.015592 |
| Pd1 | O2 | 1.979860 |
| Pd1 | P31 | 2.431588 |
| O2 | H3 | 0.978209 |
| O4 | H6 | 1.004136 |
| O4 | H5 | 0.981169 |
| O7 | B9 | 1.373240 |
| O7 | H8 | 0.973633 |
| B9 | O11 | 1.401083 |
| B9 | O10 | 1.358171 |
| O10 | H29 | 1.008222 |
| O11 | H30 | 0.974081 |
| C12 | C13 | 1.393975 |
| C12 | C14 | 1.432902 |
| C13 | C17 | 1.428734 |
| C13 | H24 | 1.102235 |
| C14 | H22 | 1.104218 |
| C14 | C15 | 1.389728 |
| C15 | C16 | 1.424772 |
| C15 | H23 | 1.102310 |
| C16 | C21 | 1.426049 |
| C16 | C17 | 1.443279 |
| C17 | C18 | 1.426815 |
| C18 | H27 | 1.101582 |
| C18 | C19 | 1.387001 |
| C19 | C20 | 1.422041 |
| C19 | H28 | 1.100861 |
| C20 | H25 | 1.100635 |
| C20 | C21 | 1.387024 |
| C21 | H26 | 1.101643 |
| P31 | C60 | 1.851547 |
| P31 | C46 | 1.848565 |
| P31 | C32 | 1.856509 |
| C32 | C44 | 1.413752 |
| C32 | C33 | 1.420971 |
| C33 | C38 | 1.413882 |
| C33 | C34 | 1.503291 |
| C34 | H37 | 1.110913 |
| C34 | H36 | 1.107767 |
| C34 | H35 | 1.110928 |
| C38 | H39 | 1.101611 |
| C38 | C40 | 1.399396 |
| C40 | C42 | 1.403115 |
| C40 | H41 | 1.100920 |
| C42 | H43 | 1.100451 |
| C42 | C44 | 1.399634 |
| C44 | H45 | 1.100134 |
| C46 | C55 | 1.422689 |
| C46 | C47 | 1.409601 |
| C47 | H48 | 1.100202 |
| C47 | C49 | 1.402027 |
| C49 | C51 | 1.402095 |
| C49 | H50 | 1.100496 |
| C51 | H54 | 1.100716 |
| C51 | C52 | 1.401670 |
| C52 | C55 | 1.408688 |
| C52 | H53 | 1.101917 |
| C55 | C56 | 1.507104 |
| C56 | H58 | 1.107334 |
| C56 | H57 | 1.110820 |
| C56 | H59 | 1.107173 |
| C60 | C61 | 1.409871 |
| C60 | C69 | 1.425335 |
| C61 | H62 | 1.098830 |
| C61 | C63 | 1.401729 |
| C63 | C65 | 1.400348 |
| C63 | H64 | 1.100395 |
| C65 | H68 | 1.100704 |
| C65 | C66 | 1.401625 |
| C66 | H67 | 1.101507 |
| C66 | C69 | 1.409276 |
| C69 | C70 | 1.506302 |
| C70 | H73 | 1.113250 |
| C70 | H71 | 1.107060 |
| C70 | H72 | 1.108752 |
Solvation input
| CPCM Dielectric | -0.01977166Eh |
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 | -2066.77384470 | Eh |
| Nuclear Repulsion | 5061.12181784 | Eh |
| Electronic Energy | -7127.89566254 | Eh |
| One Electron Energy | -12958.90415548 | Eh |
| Two Electron Energy | 5831.00849295 | Eh |
| Potential Energy | -4047.16465550 | Eh |
| Kinetic Energy | 1980.39081080 | Eh |
| Virial Ratio | 2.04361919 | |
| MP2 Energy | -2069.9967682 | Eh |
| Dispersion correction | -0.070659838 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.57232 | -42.93127 | 0.64105 |
| y | -21.40814 | 19.36370 | -2.04444 |
| z | 10.91165 | -11.30720 | -0.39555 |
| μ [Debye] | 5.53805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2066.7738447 | Eh |
| CPCM Dielectric | -0.01977166 | Eh |
| Nuclear Repulsion | 5061.12181784 | Eh |
| MP2 Energy | -2069.9967682 | Eh |
| Dispersion correction | -0.070659838 | Eh |
Report data
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