GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-21-t4/3m-cyjohnphos-21-t4-orcasp 3m-cyjohnphos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4274 |
| 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 | O4 | 2.040076 |
| Pd1 | O2 | 2.024704 |
| Pd1 | P24 | 2.248797 |
| O2 | H3 | 0.978412 |
| O4 | H6 | 0.978533 |
| H5 | C7 | 1.099967 |
| C7 | C9 | 1.428889 |
| C7 | C8 | 1.406374 |
| C8 | H19 | 1.099996 |
| C8 | C12 | 1.436829 |
| C9 | C10 | 1.384142 |
| C9 | H17 | 1.100052 |
| C10 | H18 | 1.101283 |
| C10 | C11 | 1.434637 |
| C11 | C12 | 1.439995 |
| C11 | C16 | 1.422650 |
| C12 | C13 | 1.421359 |
| C13 | H22 | 1.100707 |
| C13 | C14 | 1.389412 |
| C14 | C15 | 1.418672 |
| C14 | H23 | 1.100518 |
| C15 | H20 | 1.100567 |
| C15 | C16 | 1.389492 |
| C16 | H21 | 1.101204 |
| P24 | C25 | 1.853623 |
| P24 | C63 | 1.880445 |
| P24 | C46 | 1.870573 |
| C25 | C44 | 1.414258 |
| C25 | C26 | 1.422856 |
| C26 | C38 | 1.415568 |
| C26 | C27 | 1.488387 |
| C27 | C36 | 1.413878 |
| C27 | C28 | 1.412568 |
| C28 | H29 | 1.101143 |
| C28 | C30 | 1.404227 |
| C30 | H31 | 1.100461 |
| C30 | C32 | 1.404298 |
| C32 | H33 | 1.100803 |
| C32 | C34 | 1.403024 |
| C34 | H35 | 1.099855 |
| C34 | C36 | 1.405416 |
| C36 | H37 | 1.097693 |
| C38 | H39 | 1.100462 |
| C38 | C40 | 1.398337 |
| C40 | H41 | 1.100503 |
| C40 | C42 | 1.402823 |
| C42 | C44 | 1.399265 |
| C42 | H43 | 1.100338 |
| C44 | H45 | 1.100987 |
| C46 | C60 | 1.541251 |
| C46 | H59 | 1.116287 |
| C46 | C47 | 1.539915 |
| C47 | H57 | 1.109026 |
| C47 | C48 | 1.535495 |
| C47 | H58 | 1.112081 |
| C48 | C51 | 1.532696 |
| C48 | H49 | 1.110487 |
| C48 | H50 | 1.114564 |
| C51 | H53 | 1.112218 |
| C51 | H52 | 1.110610 |
| C51 | C54 | 1.533064 |
| C54 | H56 | 1.110423 |
| C54 | H55 | 1.114446 |
| C54 | C60 | 1.534121 |
| C60 | H61 | 1.110932 |
| C60 | H62 | 1.110241 |
| C63 | H76 | 1.116238 |
| C63 | C64 | 1.540419 |
| C63 | C77 | 1.543585 |
| C64 | H74 | 1.107807 |
| C64 | H75 | 1.111741 |
| C64 | C65 | 1.535142 |
| C65 | H66 | 1.110439 |
| C65 | H67 | 1.114571 |
| C65 | C68 | 1.533308 |
| C68 | H70 | 1.112643 |
| C68 | H69 | 1.110562 |
| C68 | C71 | 1.532690 |
| C71 | H73 | 1.111042 |
| C71 | C77 | 1.533629 |
| C71 | H72 | 1.113962 |
| C77 | H79 | 1.107720 |
| C77 | H78 | 1.109974 |
Solvation input
| CPCM Dielectric | -0.01510388Eh |
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 | -1934.76837191 | Eh |
| Nuclear Repulsion | 5164.07975921 | Eh |
| Electronic Energy | -7098.84813112 | Eh |
| One Electron Energy | -12979.14894458 | Eh |
| Two Electron Energy | 5880.30081345 | Eh |
| Potential Energy | -3783.30337368 | Eh |
| Kinetic Energy | 1848.53500176 | Eh |
| Virial Ratio | 2.04664957 | |
| MP2 Energy | -1937.89535965 | Eh |
| Dispersion correction | -0.077619278 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.96049 | -48.51488 | 0.44561 |
| y | -68.06798 | 67.85928 | -0.20870 |
| z | 5.47021 | -5.45751 | 0.01269 |
| μ [Debye] | 1.25113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1934.76837191 | Eh |
| CPCM Dielectric | -0.01510388 | Eh |
| Nuclear Repulsion | 5164.07975921 | Eh |
| MP2 Energy | -1937.89535965 | Eh |
| Dispersion correction | -0.077619278 | Eh |
Report data
This HTML file
