GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn03-c1/3h-ptbu3-6cn03-c1-orcasp 3h_ptbu3_6cn03_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5672 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H37BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.007598 |
| Pd1 | O4 | 2.097933 |
| Pd1 | P27 | 2.324705 |
| O2 | H3 | 0.976648 |
| O4 | B7 | 1.574458 |
| O4 | H6 | 0.986740 |
| O5 | B7 | 1.440837 |
| O5 | H26 | 0.973214 |
| B7 | O8 | 1.439471 |
| B7 | C9 | 1.651183 |
| O8 | H25 | 0.971782 |
| C9 | C10 | 1.413255 |
| C9 | C11 | 1.438859 |
| C10 | H21 | 1.104100 |
| C10 | C14 | 1.436339 |
| C11 | C12 | 1.378927 |
| C11 | H19 | 1.100954 |
| C12 | C13 | 1.435551 |
| C12 | H20 | 1.102023 |
| C13 | C14 | 1.438484 |
| C13 | C18 | 1.416881 |
| C14 | C15 | 1.422280 |
| C15 | H23 | 1.101106 |
| C15 | C16 | 1.385640 |
| C16 | C17 | 1.428883 |
| C16 | H24 | 1.099065 |
| C17 | C18 | 1.401872 |
| C17 | C54 | 1.433706 |
| C18 | H22 | 1.100136 |
| P27 | C56 | 1.943996 |
| P27 | C28 | 1.938273 |
| P27 | C41 | 1.941592 |
| C28 | C33 | 1.538536 |
| C28 | C29 | 1.544724 |
| C28 | C37 | 1.538757 |
| C29 | H32 | 1.102770 |
| C29 | H30 | 1.104615 |
| C29 | H31 | 1.109231 |
| C33 | H35 | 1.109897 |
| C33 | H34 | 1.104455 |
| C33 | H36 | 1.105017 |
| C37 | H40 | 1.104554 |
| C37 | H39 | 1.105703 |
| C37 | H38 | 1.110992 |
| C41 | C42 | 1.541950 |
| C41 | C50 | 1.546154 |
| C41 | C46 | 1.539117 |
| C42 | H43 | 1.106447 |
| C42 | H45 | 1.108068 |
| C42 | H44 | 1.110293 |
| C46 | H49 | 1.105784 |
| C46 | H48 | 1.110647 |
| C46 | H47 | 1.105712 |
| C50 | H51 | 1.110933 |
| C50 | H53 | 1.103770 |
| C50 | H52 | 1.109035 |
| C54 | N55 | 1.174550 |
| C56 | C65 | 1.541035 |
| C56 | C57 | 1.541086 |
| C56 | C61 | 1.541497 |
| C57 | H58 | 1.102017 |
| C57 | H59 | 1.108790 |
| C57 | H60 | 1.110622 |
| C61 | H62 | 1.105284 |
| C61 | H64 | 1.103896 |
| C61 | H63 | 1.110954 |
| C65 | H67 | 1.110354 |
| C65 | H66 | 1.107861 |
| C65 | H68 | 1.104119 |
Solvation input
| CPCM Dielectric | -0.02013002Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1744.05100044 | Eh |
| Nuclear Repulsion | 3994.07467344 | Eh |
| Electronic Energy | -5738.12567388 | Eh |
| One Electron Energy | -10388.52223267 | Eh |
| Two Electron Energy | 4650.39655879 | Eh |
| Potential Energy | -3403.08422792 | Eh |
| Kinetic Energy | 1659.03322749 | Eh |
| Virial Ratio | 2.05124537 | |
| MP2 Energy | -1746.77334585 | Eh |
| Dispersion correction | -0.064639859 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.74384 | -54.39918 | 2.34465 |
| y | 28.70222 | -26.23169 | 2.47053 |
| z | -95.65873 | 95.93107 | 0.27234 |
| μ [Debye] | 8.68503 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1744.05100044 | Eh |
| CPCM Dielectric | -0.02013002 | Eh |
| Nuclear Repulsion | 3994.07467344 | Eh |
| MP2 Energy | -1746.77334585 | Eh |
| Dispersion correction | -0.064639859 | Eh |
Report data
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