GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-58-c2alt/3t-tbujohnphos-58-c2alt-orcasp 3t-tbujohnphos-58-c2alt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3770 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 1.977866 |
| Pd1 | O4 | 2.078064 |
| Pd1 | P28 | 2.302634 |
| Pd1 | O2 | 2.272075 |
| O2 | H6 | 0.982234 |
| O2 | H3 | 1.032448 |
| O4 | B7 | 1.361190 |
| O5 | B7 | 1.393090 |
| O5 | H26 | 0.973614 |
| B7 | O8 | 1.390202 |
| O8 | H27 | 0.978136 |
| C9 | C11 | 1.432317 |
| C9 | C10 | 1.394393 |
| C10 | C14 | 1.430296 |
| C10 | H21 | 1.100755 |
| C11 | C12 | 1.387127 |
| C11 | H19 | 1.099307 |
| C12 | H20 | 1.101962 |
| C12 | C13 | 1.426098 |
| C13 | C18 | 1.424825 |
| C13 | C14 | 1.441371 |
| C14 | C15 | 1.425740 |
| C15 | H24 | 1.101581 |
| C15 | C16 | 1.387488 |
| C16 | C17 | 1.421243 |
| C16 | H25 | 1.100764 |
| C17 | C18 | 1.387674 |
| C17 | H22 | 1.100516 |
| C18 | H23 | 1.101481 |
| P28 | C63 | 1.944920 |
| P28 | C50 | 1.931534 |
| P28 | C29 | 1.869868 |
| C29 | C30 | 1.428948 |
| C29 | C48 | 1.415893 |
| C30 | C31 | 1.491075 |
| C30 | C42 | 1.418215 |
| C31 | C40 | 1.417359 |
| C31 | C32 | 1.412168 |
| C32 | H39 | 1.096678 |
| C32 | C33 | 1.405780 |
| C33 | H34 | 1.099262 |
| C33 | C35 | 1.401268 |
| C35 | H36 | 1.098486 |
| C35 | C37 | 1.403490 |
| C37 | H38 | 1.100267 |
| C37 | C40 | 1.403806 |
| C40 | H41 | 1.101530 |
| C42 | H43 | 1.100117 |
| C42 | C44 | 1.396771 |
| C44 | H47 | 1.100417 |
| C44 | C45 | 1.400726 |
| C45 | C48 | 1.398793 |
| C45 | H46 | 1.100255 |
| C48 | H49 | 1.095274 |
| C50 | C59 | 1.539020 |
| C50 | C55 | 1.538840 |
| C50 | C51 | 1.538405 |
| C51 | H53 | 1.103288 |
| C51 | H54 | 1.110416 |
| C51 | H52 | 1.108838 |
| C55 | H57 | 1.107285 |
| C55 | H56 | 1.110425 |
| C55 | H58 | 1.104383 |
| C59 | H60 | 1.103965 |
| C59 | H61 | 1.110769 |
| C59 | H62 | 1.105993 |
| C63 | C72 | 1.543700 |
| C63 | C68 | 1.538113 |
| C63 | C64 | 1.539991 |
| C64 | H66 | 1.107562 |
| C64 | H67 | 1.106813 |
| C64 | H65 | 1.110750 |
| C68 | H70 | 1.106338 |
| C68 | H69 | 1.110773 |
| C68 | H71 | 1.106218 |
| C72 | H75 | 1.109104 |
| C72 | H74 | 1.110721 |
| C72 | H73 | 1.107143 |
Solvation input
| CPCM Dielectric | -0.01889678Eh |
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 | -1956.06975408 | Eh |
| Nuclear Repulsion | 5003.04720203 | Eh |
| Electronic Energy | -6959.11695611 | Eh |
| One Electron Energy | -12690.00936158 | Eh |
| Two Electron Energy | 5730.89240547 | Eh |
| Potential Energy | -3826.15682710 | Eh |
| Kinetic Energy | 1870.08707302 | Eh |
| Virial Ratio | 2.04597790 | |
| MP2 Energy | -1959.16908871 | Eh |
| Dispersion correction | -0.076763563 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.39110 | 14.89574 | -2.49537 |
| y | -73.56469 | 71.47169 | -2.09300 |
| z | 44.38025 | -42.73856 | 1.64170 |
| μ [Debye] | 9.27065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1956.06975408 | Eh |
| CPCM Dielectric | -0.01889678 | Eh |
| Nuclear Repulsion | 5003.04720203 | Eh |
| MP2 Energy | -1959.16908871 | Eh |
| Dispersion correction | -0.076763563 | Eh |
Report data
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