GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-25-ts-t5-t6/3m-cyjohnphos-25-ts-t5-t6-orcasp 3m-cyjohnphos-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4266 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 1.996939 |
| Pd1 | C10 | 2.197559 |
| Pd1 | O2 | 2.144831 |
| Pd1 | P31 | 2.315639 |
| O2 | B4 | 1.521500 |
| O2 | H3 | 0.979973 |
| B4 | O5 | 1.438746 |
| B4 | O7 | 1.546592 |
| B4 | O6 | 1.430384 |
| O5 | H30 | 0.972262 |
| O6 | H29 | 0.972004 |
| O7 | H9 | 0.979939 |
| O7 | H8 | 1.248773 |
| H8 | C10 | 1.393127 |
| C10 | C12 | 1.438300 |
| C10 | C11 | 1.402447 |
| C11 | H22 | 1.102701 |
| C11 | C15 | 1.424256 |
| C12 | H20 | 1.100964 |
| C12 | C13 | 1.385230 |
| C13 | H21 | 1.101991 |
| C13 | C14 | 1.427686 |
| C14 | C19 | 1.424913 |
| C14 | C15 | 1.444936 |
| C15 | C16 | 1.427237 |
| C16 | C17 | 1.386517 |
| C16 | H25 | 1.101651 |
| C17 | H26 | 1.100639 |
| C17 | C18 | 1.422025 |
| C18 | H23 | 1.100766 |
| C18 | C19 | 1.387892 |
| C19 | H24 | 1.101423 |
| O27 | H28 | 0.977606 |
| P31 | C53 | 1.887976 |
| P31 | C70 | 1.868880 |
| P31 | C32 | 1.858904 |
| C32 | C51 | 1.414162 |
| C32 | C33 | 1.422381 |
| C33 | C45 | 1.415627 |
| C33 | C34 | 1.489827 |
| C34 | C35 | 1.413085 |
| C34 | C43 | 1.414959 |
| C35 | H42 | 1.100966 |
| C35 | C36 | 1.406114 |
| C36 | C38 | 1.405022 |
| C36 | H37 | 1.100270 |
| C38 | C40 | 1.404951 |
| C38 | H39 | 1.100989 |
| C40 | C43 | 1.403320 |
| C40 | H41 | 1.099820 |
| C43 | H44 | 1.098411 |
| C45 | C47 | 1.398260 |
| C45 | H46 | 1.100455 |
| C47 | H48 | 1.100418 |
| C47 | C49 | 1.402954 |
| C49 | C51 | 1.399298 |
| C49 | H50 | 1.100359 |
| C51 | H52 | 1.100960 |
| C53 | H66 | 1.115906 |
| C53 | C54 | 1.544795 |
| C53 | C67 | 1.541039 |
| C54 | C55 | 1.534330 |
| C54 | H64 | 1.107858 |
| C54 | H65 | 1.111551 |
| C55 | H56 | 1.110131 |
| C55 | H57 | 1.113806 |
| C55 | C58 | 1.532497 |
| C58 | H60 | 1.114121 |
| C58 | H59 | 1.110220 |
| C58 | C61 | 1.532666 |
| C61 | C67 | 1.535473 |
| C61 | H63 | 1.110278 |
| C61 | H62 | 1.114001 |
| C67 | H69 | 1.107516 |
| C67 | H68 | 1.110086 |
| C70 | H83 | 1.115650 |
| C70 | C71 | 1.541743 |
| C70 | C84 | 1.540041 |
| C71 | C72 | 1.534114 |
| C71 | H81 | 1.110667 |
| C71 | H82 | 1.110771 |
| C72 | H73 | 1.110351 |
| C72 | H74 | 1.114329 |
| C72 | C75 | 1.533110 |
| C75 | H77 | 1.112307 |
| C75 | H76 | 1.110455 |
| C75 | C78 | 1.532912 |
| C78 | H79 | 1.114503 |
| C78 | C84 | 1.535447 |
| C78 | H80 | 1.110322 |
| C84 | H86 | 1.109486 |
| C84 | H85 | 1.111014 |
Solvation input
| CPCM Dielectric | -0.01816952Eh |
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 | -2186.64965922 | Eh |
| Nuclear Repulsion | 6060.93536021 | Eh |
| Electronic Energy | -8247.58501943 | Eh |
| One Electron Energy | -15116.73685904 | Eh |
| Two Electron Energy | 6869.15183961 | Eh |
| Potential Energy | -4286.38862758 | Eh |
| Kinetic Energy | 2099.73896836 | Eh |
| Virial Ratio | 2.04139119 | |
| MP2 Energy | -2190.15443437 | Eh |
| Dispersion correction | -0.082435739 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.72324 | -41.64154 | 2.08170 |
| y | -30.13132 | 30.09828 | -0.03303 |
| z | -6.09266 | 6.93626 | 0.84361 |
| μ [Debye] | 5.70984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.64965922 | Eh |
| CPCM Dielectric | -0.01816952 | Eh |
| Nuclear Repulsion | 6060.93536021 | Eh |
| MP2 Energy | -2190.15443437 | Eh |
| Dispersion correction | -0.082435739 | Eh |
Report data
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