GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-05-c2 9a-cbujohnphos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/678 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 1.984597 |
| Pd1 | O2 | 2.160387 |
| Pd1 | O7 | 2.195522 |
| Pd1 | P28 | 2.226263 |
| O2 | B4 | 1.555241 |
| O2 | H3 | 0.976342 |
| B4 | O5 | 1.438413 |
| B4 | O7 | 1.529484 |
| B4 | O6 | 1.438091 |
| O5 | H27 | 0.971825 |
| O6 | H26 | 0.971821 |
| O7 | H8 | 0.979348 |
| C9 | C10 | 1.393203 |
| C9 | C11 | 1.432577 |
| C10 | H21 | 1.100985 |
| C10 | C14 | 1.427530 |
| C11 | H19 | 1.101913 |
| C11 | C12 | 1.388212 |
| C12 | C13 | 1.425911 |
| C12 | H20 | 1.102170 |
| C13 | C18 | 1.425404 |
| C13 | C14 | 1.442587 |
| C14 | C15 | 1.426696 |
| C15 | H24 | 1.101744 |
| C15 | C16 | 1.387163 |
| C16 | C17 | 1.421903 |
| C16 | H25 | 1.100876 |
| C17 | C18 | 1.387541 |
| C17 | H22 | 1.100624 |
| C18 | H23 | 1.101622 |
| P28 | C29 | 1.844758 |
| P28 | C61 | 1.853341 |
| P28 | C50 | 1.855826 |
| C29 | C48 | 1.410706 |
| C29 | C30 | 1.425136 |
| C30 | C31 | 1.409025 |
| C30 | C37 | 1.496799 |
| C31 | H32 | 1.100602 |
| C31 | C33 | 1.402550 |
| C33 | H34 | 1.100485 |
| C33 | C35 | 1.401132 |
| C35 | C48 | 1.402146 |
| C35 | H36 | 1.100317 |
| C37 | C46 | 1.413048 |
| C37 | C38 | 1.410350 |
| C38 | H39 | 1.101119 |
| C38 | C40 | 1.405105 |
| C40 | H41 | 1.100703 |
| C40 | C42 | 1.404964 |
| C42 | H43 | 1.099260 |
| C42 | C44 | 1.403916 |
| C44 | C46 | 1.403446 |
| C44 | H45 | 1.098575 |
| C46 | H47 | 1.099291 |
| C48 | H49 | 1.097771 |
| C50 | H60 | 1.109577 |
| C50 | C57 | 1.560658 |
| C50 | C51 | 1.559881 |
| C51 | H56 | 1.107766 |
| C51 | C53 | 1.548998 |
| C51 | H52 | 1.109652 |
| C53 | C57 | 1.550519 |
| C53 | H55 | 1.108152 |
| C53 | H54 | 1.107016 |
| C57 | H58 | 1.104502 |
| C57 | H59 | 1.108184 |
| C61 | C62 | 1.556852 |
| C61 | C68 | 1.556518 |
| C61 | H71 | 1.106049 |
| C62 | C64 | 1.552552 |
| C62 | H63 | 1.106585 |
| C62 | H67 | 1.106483 |
| C64 | H66 | 1.107547 |
| C64 | C68 | 1.553092 |
| C64 | H65 | 1.108763 |
| C68 | H70 | 1.108115 |
| C68 | H69 | 1.109774 |
Solvation input
| CPCM Dielectric | -0.01701438Eh |
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 | -1953.68559724 | Eh |
| Nuclear Repulsion | 4894.49903350 | Eh |
| Electronic Energy | -6848.18463074 | Eh |
| One Electron Energy | -12471.46690399 | Eh |
| Two Electron Energy | 5623.28227324 | Eh |
| Potential Energy | -3821.41366984 | Eh |
| Kinetic Energy | 1867.72807260 | Eh |
| Virial Ratio | 2.04602251 | |
| MP2 Energy | -1956.74278806 | Eh |
| Dispersion correction | -0.071917086 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.64508 | -3.57319 | 1.07189 |
| y | 91.31332 | -88.66939 | 2.64393 |
| z | 30.80126 | -30.69959 | 0.10167 |
| μ [Debye] | 7.25622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.68559724 | Eh |
| CPCM Dielectric | -0.01701438 | Eh |
| Nuclear Repulsion | 4894.4990335 | Eh |
| MP2 Energy | -1956.74278806 | Eh |
| Dispersion correction | -0.071917086 | Eh |
Report data
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