GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-88-hc1-boh3/3h-ptbu3-88-hc1-boh3-orcasp 3h-ptbu3-88-hc1-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4582 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H47B2O6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P50 | 2.282761 |
| Pd1 | O38 | 2.240644 |
| Pd1 | O19 | 2.178871 |
| Pd1 | C2 | 1.965095 |
| C2 | C3 | 1.392246 |
| C2 | C4 | 1.429692 |
| C3 | C7 | 1.428699 |
| C3 | H14 | 1.100882 |
| C4 | H12 | 1.101016 |
| C4 | C5 | 1.388520 |
| C5 | H13 | 1.101932 |
| C5 | C6 | 1.426785 |
| C6 | C7 | 1.442690 |
| C6 | C11 | 1.425282 |
| C7 | C8 | 1.426852 |
| C8 | H17 | 1.101814 |
| C8 | C9 | 1.387691 |
| C9 | H18 | 1.100832 |
| C9 | C10 | 1.421487 |
| C10 | C11 | 1.387847 |
| C10 | H15 | 1.100541 |
| C11 | H16 | 1.101522 |
| O19 | B20 | 1.539323 |
| O19 | H42 | 0.975567 |
| B20 | C21 | 1.618938 |
| B20 | O40 | 1.457668 |
| B20 | O38 | 1.513918 |
| C21 | C36 | 1.431911 |
| C21 | C22 | 1.393539 |
| C22 | H35 | 1.104616 |
| C22 | C23 | 1.425258 |
| C23 | C32 | 1.442283 |
| C23 | C24 | 1.426687 |
| C24 | C25 | 1.387419 |
| C24 | H31 | 1.101964 |
| C25 | H30 | 1.100782 |
| C25 | C26 | 1.422011 |
| C26 | H27 | 1.100701 |
| C26 | C28 | 1.387610 |
| C28 | H29 | 1.101651 |
| C28 | C32 | 1.425816 |
| C32 | C33 | 1.426297 |
| C33 | H34 | 1.102075 |
| C33 | C36 | 1.386487 |
| C36 | H37 | 1.102436 |
| O38 | H39 | 0.989414 |
| O40 | H41 | 0.971663 |
| B43 | O48 | 1.392856 |
| B43 | O46 | 1.367384 |
| B43 | O44 | 1.381753 |
| O44 | H45 | 0.973086 |
| O46 | H47 | 0.987768 |
| O48 | H49 | 0.998881 |
| P50 | C51 | 1.943794 |
| P50 | C64 | 1.946321 |
| P50 | C77 | 1.945233 |
| C51 | C56 | 1.542168 |
| C51 | C52 | 1.541434 |
| C51 | C60 | 1.541774 |
| C52 | H54 | 1.104509 |
| C52 | H53 | 1.105418 |
| C52 | H55 | 1.110628 |
| C56 | H59 | 1.102111 |
| C56 | H58 | 1.110581 |
| C56 | H57 | 1.102928 |
| C60 | H61 | 1.105024 |
| C60 | H62 | 1.110348 |
| C60 | H63 | 1.104892 |
| C64 | C69 | 1.541008 |
| C64 | C65 | 1.540721 |
| C64 | C73 | 1.543496 |
| C65 | H67 | 1.110897 |
| C65 | H68 | 1.105913 |
| C65 | H66 | 1.103713 |
| C69 | H71 | 1.110274 |
| C69 | H72 | 1.108300 |
| C69 | H70 | 1.105082 |
| C73 | H75 | 1.110936 |
| C73 | H76 | 1.101243 |
| C73 | H74 | 1.105778 |
| C77 | C86 | 1.541897 |
| C77 | C78 | 1.538620 |
| C77 | C82 | 1.544726 |
| C78 | H80 | 1.105422 |
| C78 | H81 | 1.110784 |
| C78 | H79 | 1.105636 |
| C82 | H84 | 1.108232 |
| C82 | H83 | 1.110372 |
| C82 | H85 | 1.103541 |
| C86 | H88 | 1.107249 |
| C86 | H87 | 1.110380 |
| C86 | H89 | 1.106085 |
Solvation input
| CPCM Dielectric | -0.01891109Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| C | 1.8500 |
| H | 1.2000 |
| O | 2.2940 |
| B | 1.9200 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2212.43166909 | Eh |
| Nuclear Repulsion | 6189.53220798 | Eh |
| Electronic Energy | -8401.96387707 | Eh |
| One Electron Energy | -15409.15439058 | Eh |
| Two Electron Energy | 7007.19051351 | Eh |
| Potential Energy | -4338.01153828 | Eh |
| Kinetic Energy | 2125.57986919 | Eh |
| Virial Ratio | 2.04086029 | |
| MP2 Energy | -2215.97851238 | Eh |
| Dispersion correction | -0.085501811 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.63465 | -42.65275 | -0.01810 |
| y | 2.79546 | -2.39247 | 0.40299 |
| z | -69.93610 | 66.89474 | -3.04136 |
| μ [Debye] | 7.79824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2212.43166909 | Eh |
| CPCM Dielectric | -0.01891109 | Eh |
| Nuclear Repulsion | 6189.53220798 | Eh |
| MP2 Energy | -2215.97851238 | Eh |
| Dispersion correction | -0.085501811 | Eh |
Report data
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