GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-19-t3/3m-cyjohnphos-19-t3-orcasp 3m-cyjohnphos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4278 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H41O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.016473 |
| Pd1 | O2 | 1.990442 |
| Pd1 | O4 | 2.197182 |
| Pd1 | P24 | 2.392005 |
| O2 | H3 | 0.976761 |
| O4 | H6 | 0.987257 |
| O4 | H5 | 0.985154 |
| C7 | C8 | 1.397545 |
| C7 | C9 | 1.432376 |
| C8 | H19 | 1.104335 |
| C8 | C12 | 1.429841 |
| C9 | C10 | 1.387787 |
| C9 | H17 | 1.101635 |
| C10 | C11 | 1.426595 |
| C10 | H18 | 1.102543 |
| C11 | C16 | 1.425362 |
| C11 | C12 | 1.442247 |
| C12 | C13 | 1.425923 |
| C13 | H22 | 1.102228 |
| C13 | C14 | 1.387669 |
| C14 | H23 | 1.100933 |
| C14 | C15 | 1.421437 |
| C15 | H20 | 1.100653 |
| C15 | C16 | 1.387828 |
| C16 | H21 | 1.101674 |
| P24 | C46 | 1.874190 |
| P24 | C25 | 1.860346 |
| P24 | C63 | 1.872045 |
| C25 | C34 | 1.425491 |
| C25 | C26 | 1.414396 |
| C26 | C27 | 1.400123 |
| C26 | H33 | 1.098688 |
| C27 | C29 | 1.402045 |
| C27 | H28 | 1.100479 |
| C29 | H30 | 1.100494 |
| C29 | C31 | 1.398394 |
| C31 | H32 | 1.100550 |
| C31 | C34 | 1.415943 |
| C34 | C35 | 1.490157 |
| C35 | C44 | 1.412713 |
| C35 | C36 | 1.417415 |
| C36 | H37 | 1.101166 |
| C36 | C38 | 1.406368 |
| C38 | C40 | 1.405319 |
| C38 | H39 | 1.100694 |
| C40 | C42 | 1.403179 |
| C40 | H41 | 1.100312 |
| C42 | C44 | 1.403684 |
| C42 | H43 | 1.099724 |
| C44 | H45 | 1.096691 |
| C46 | C60 | 1.540945 |
| C46 | C47 | 1.539908 |
| C46 | H59 | 1.113143 |
| C47 | H57 | 1.110086 |
| C47 | C48 | 1.534718 |
| C47 | H58 | 1.111839 |
| C48 | H49 | 1.110390 |
| C48 | C51 | 1.533526 |
| C48 | H50 | 1.113900 |
| C51 | H52 | 1.110355 |
| C51 | C54 | 1.533202 |
| C51 | H53 | 1.113159 |
| C54 | C60 | 1.534630 |
| C54 | H55 | 1.113949 |
| C54 | H56 | 1.110184 |
| C60 | H62 | 1.109386 |
| C60 | H61 | 1.113748 |
| C63 | H76 | 1.113612 |
| C63 | C77 | 1.534948 |
| C63 | C64 | 1.538722 |
| C64 | H75 | 1.114369 |
| C64 | C65 | 1.535194 |
| C64 | H74 | 1.108092 |
| C65 | C68 | 1.532922 |
| C65 | H67 | 1.112475 |
| C65 | H66 | 1.110460 |
| C68 | C71 | 1.533309 |
| C68 | H70 | 1.113869 |
| C68 | H69 | 1.110455 |
| C71 | H73 | 1.110611 |
| C71 | H72 | 1.112988 |
| C71 | C77 | 1.537144 |
| C77 | H79 | 1.110178 |
| C77 | H78 | 1.112021 |
Solvation input
| CPCM Dielectric | -0.01582254Eh |
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 | -1934.77006010 | Eh |
| Nuclear Repulsion | 4953.45542212 | Eh |
| Electronic Energy | -6888.22548223 | Eh |
| One Electron Energy | -12556.99777593 | Eh |
| Two Electron Energy | 5668.77229370 | Eh |
| Potential Energy | -3783.34169586 | Eh |
| Kinetic Energy | 1848.57163576 | Eh |
| Virial Ratio | 2.04662975 | |
| MP2 Energy | -1937.89138729 | Eh |
| Dispersion correction | -0.074143492 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 65.25990 | -63.42952 | 1.83038 |
| y | 5.56495 | -3.81931 | 1.74564 |
| z | 4.34378 | -3.50778 | 0.83601 |
| μ [Debye] | 6.77114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1934.7700601 | Eh |
| CPCM Dielectric | -0.01582254 | Eh |
| Nuclear Repulsion | 4953.45542212 | Eh |
| MP2 Energy | -1937.89138729 | Eh |
| Dispersion correction | -0.074143492 | Eh |
Report data
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