GENERAL INFO
| Title: | /3j-brettphos/3j-brettphos-11-c4 3j-brettphos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1090 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C45H63O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.986121 |
| Pd1 | O4 | 2.044163 |
| Pd1 | C8 | 2.255316 |
| Pd1 | C7 | 2.264341 |
| Pd1 | P24 | 2.337012 |
| O2 | H3 | 0.989011 |
| O4 | H5 | 0.978364 |
| H6 | C7 | 1.100392 |
| C7 | C9 | 1.437868 |
| C7 | C8 | 1.420820 |
| C8 | H19 | 1.099911 |
| C8 | C12 | 1.446321 |
| C9 | C10 | 1.377046 |
| C9 | H17 | 1.100169 |
| C10 | H18 | 1.101179 |
| C10 | C11 | 1.437569 |
| C11 | C16 | 1.421134 |
| C11 | C12 | 1.437567 |
| C12 | C13 | 1.418032 |
| C13 | H22 | 1.101049 |
| C13 | C14 | 1.393228 |
| C14 | H23 | 1.100321 |
| C14 | C15 | 1.415287 |
| C15 | C16 | 1.392483 |
| C15 | H20 | 1.100371 |
| C16 | H21 | 1.101371 |
| P24 | C42 | 1.883023 |
| P24 | C25 | 1.876283 |
| P24 | C59 | 1.873502 |
| C25 | C39 | 1.539020 |
| C25 | C26 | 1.538393 |
| C25 | H38 | 1.107976 |
| C26 | H37 | 1.106692 |
| C26 | H36 | 1.107305 |
| C26 | C27 | 1.537633 |
| C27 | H28 | 1.110757 |
| C27 | C30 | 1.532948 |
| C27 | H29 | 1.113739 |
| C30 | H31 | 1.111042 |
| C30 | H32 | 1.112127 |
| C30 | C33 | 1.531754 |
| C33 | H34 | 1.110540 |
| C33 | C39 | 1.531404 |
| C33 | H35 | 1.110892 |
| C39 | H41 | 1.104674 |
| C39 | H40 | 1.113130 |
| C42 | C43 | 1.537780 |
| C42 | H55 | 1.113843 |
| C42 | C56 | 1.536590 |
| C43 | C44 | 1.535291 |
| C43 | H54 | 1.111726 |
| C43 | H53 | 1.103848 |
| C44 | C47 | 1.532576 |
| C44 | H45 | 1.110821 |
| C44 | H46 | 1.113878 |
| C47 | H49 | 1.113185 |
| C47 | C50 | 1.533729 |
| C47 | H48 | 1.110454 |
| C50 | H52 | 1.110538 |
| C50 | H51 | 1.113477 |
| C50 | C56 | 1.535406 |
| C56 | H58 | 1.103720 |
| C56 | H57 | 1.108630 |
| C59 | C76 | 1.423135 |
| C59 | C60 | 1.426364 |
| C60 | O71 | 1.368990 |
| C60 | C61 | 1.398003 |
| C61 | C63 | 1.398412 |
| C61 | H62 | 1.098566 |
| C63 | H64 | 1.097503 |
| C63 | C65 | 1.401162 |
| C65 | O66 | 1.370535 |
| C65 | C76 | 1.430281 |
| O66 | C67 | 1.412538 |
| C67 | H69 | 1.113635 |
| C67 | H68 | 1.113801 |
| C67 | H70 | 1.105830 |
| O71 | C72 | 1.423552 |
| C72 | H75 | 1.112604 |
| C72 | H73 | 1.109293 |
| C72 | H74 | 1.106533 |
| C76 | C77 | 1.509804 |
| C77 | C104 | 1.421975 |
| C77 | C78 | 1.426732 |
| C78 | C89 | 1.407905 |
| C78 | C79 | 1.528362 |
| C79 | C85 | 1.536481 |
| C79 | H84 | 1.109560 |
| C79 | C80 | 1.541404 |
| C80 | H81 | 1.104459 |
| C80 | H83 | 1.109455 |
| C80 | H82 | 1.110879 |
| C85 | H86 | 1.108291 |
| C85 | H88 | 1.107483 |
| C85 | H87 | 1.110442 |
| C89 | C91 | 1.403119 |
| C89 | H90 | 1.100964 |
| C91 | C94 | 1.522130 |
| C91 | C92 | 1.404074 |
| C92 | C104 | 1.405673 |
| C92 | H93 | 1.101264 |
| C94 | H95 | 1.112091 |
| C94 | C100 | 1.538816 |
| C94 | C96 | 1.537704 |
| C96 | H99 | 1.109946 |
| C96 | H97 | 1.109594 |
| C96 | H98 | 1.108296 |
| C100 | H103 | 1.109633 |
| C100 | H102 | 1.110086 |
| C100 | H101 | 1.108497 |
| C104 | C105 | 1.524730 |
| C105 | C107 | 1.539831 |
| C105 | C111 | 1.538146 |
| C105 | H106 | 1.108300 |
| C107 | H109 | 1.109959 |
| C107 | H108 | 1.105460 |
| C107 | H110 | 1.110252 |
| C111 | H113 | 1.109305 |
| C111 | H114 | 1.109407 |
| C111 | H112 | 1.108516 |
Solvation input
| CPCM Dielectric | -0.01897147Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2515.77324228 | Eh |
| Nuclear Repulsion | 8663.21215665 | Eh |
| Electronic Energy | -11178.98539893 | Eh |
| One Electron Energy | -20753.74985325 | Eh |
| Two Electron Energy | 9574.76445432 | Eh |
| Potential Energy | -4942.97034284 | Eh |
| Kinetic Energy | 2427.19710055 | Eh |
| Virial Ratio | 2.03649318 | |
| MP2 Energy | -2520.02372416 | Eh |
| Dispersion correction | -0.109841741 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 202.51803 | -202.38580 | 0.13223 |
| y | -22.89213 | 23.32325 | 0.43112 |
| z | 130.08921 | -127.55725 | 2.53196 |
| μ [Debye] | 6.53700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2515.77324228 | Eh |
| CPCM Dielectric | -0.01897147 | Eh |
| Nuclear Repulsion | 8663.21215665 | Eh |
| MP2 Energy | -2520.02372416 | Eh |
| Dispersion correction | -0.109841741 | Eh |
Report data
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