GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-08-c3-boh3 3l-tbumephos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/975 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.980251 |
| Pd1 | O9 | 2.188120 |
| Pd1 | O7 | 2.177428 |
| Pd1 | P31 | 2.290627 |
| O2 | B4 | 1.455472 |
| O2 | H3 | 0.972117 |
| B4 | O7 | 1.539719 |
| B4 | O6 | 1.513481 |
| B4 | O5 | 1.436243 |
| O5 | H29 | 0.971315 |
| O6 | H30 | 0.974446 |
| O7 | H8 | 0.979050 |
| O9 | H11 | 0.979200 |
| O9 | H10 | 1.038488 |
| H12 | C14 | 1.100930 |
| H13 | C15 | 1.102132 |
| C14 | C17 | 1.431806 |
| C14 | C15 | 1.388809 |
| C15 | C18 | 1.425079 |
| H16 | C19 | 1.101658 |
| C17 | C20 | 1.390935 |
| C18 | C21 | 1.442751 |
| C18 | C19 | 1.425419 |
| C19 | C22 | 1.387470 |
| C20 | C21 | 1.427677 |
| C20 | H24 | 1.100450 |
| C21 | C25 | 1.426689 |
| C22 | C26 | 1.421787 |
| C22 | H23 | 1.100620 |
| C25 | C26 | 1.387193 |
| C25 | H27 | 1.101772 |
| C26 | H28 | 1.100877 |
| P31 | C58 | 1.869593 |
| P31 | C45 | 1.945231 |
| P31 | C32 | 1.935310 |
| C32 | C41 | 1.539284 |
| C32 | C33 | 1.538713 |
| C32 | C37 | 1.538341 |
| C33 | H34 | 1.110439 |
| C33 | H36 | 1.103880 |
| C33 | H35 | 1.107110 |
| C37 | H40 | 1.103660 |
| C37 | H39 | 1.108842 |
| C37 | H38 | 1.110466 |
| C41 | H43 | 1.110710 |
| C41 | H42 | 1.105884 |
| C41 | H44 | 1.103756 |
| C45 | C54 | 1.538646 |
| C45 | C46 | 1.540701 |
| C45 | C50 | 1.542860 |
| C46 | H48 | 1.106855 |
| C46 | H47 | 1.110785 |
| C46 | H49 | 1.106372 |
| C50 | H52 | 1.107713 |
| C50 | H53 | 1.109349 |
| C50 | H51 | 1.111291 |
| C54 | H55 | 1.110670 |
| C54 | H56 | 1.106620 |
| C54 | H57 | 1.106000 |
| C58 | C67 | 1.426466 |
| C58 | C59 | 1.416459 |
| C59 | C60 | 1.398722 |
| C59 | H66 | 1.095588 |
| C60 | H61 | 1.100290 |
| C60 | C62 | 1.401070 |
| C62 | C64 | 1.396820 |
| C62 | H63 | 1.100459 |
| C64 | H65 | 1.100294 |
| C64 | C67 | 1.416576 |
| C67 | C68 | 1.494842 |
| C68 | C80 | 1.409868 |
| C68 | C69 | 1.426603 |
| C69 | C70 | 1.514116 |
| C69 | C74 | 1.410929 |
| C70 | H72 | 1.107360 |
| C70 | H73 | 1.107883 |
| C70 | H71 | 1.109970 |
| C74 | H75 | 1.100559 |
| C74 | C76 | 1.401056 |
| C76 | H79 | 1.099839 |
| C76 | C77 | 1.399644 |
| C77 | H78 | 1.099754 |
| C77 | C80 | 1.402862 |
| C80 | H81 | 1.097098 |
Solvation input
| CPCM Dielectric | -0.01798707Eh |
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 | -2071.50912623 | Eh |
| Nuclear Repulsion | 5576.47415373 | Eh |
| Electronic Energy | -7647.98327996 | Eh |
| One Electron Energy | -13994.56992302 | Eh |
| Two Electron Energy | 6346.58664306 | Eh |
| Potential Energy | -4056.67721126 | Eh |
| Kinetic Energy | 1985.16808503 | Eh |
| Virial Ratio | 2.04349306 | |
| MP2 Energy | -2074.81181092 | Eh |
| Dispersion correction | -0.081797019 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.57295 | 17.39704 | -1.17590 |
| y | -67.22106 | 65.10300 | -2.11806 |
| z | 22.41784 | -21.65503 | 0.76280 |
| μ [Debye] | 6.45577 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2071.50912623 | Eh |
| CPCM Dielectric | -0.01798707 | Eh |
| Nuclear Repulsion | 5576.47415373 | Eh |
| MP2 Energy | -2074.81181092 | Eh |
| Dispersion correction | -0.081797019 | Eh |
Report data
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