GENERAL INFO
| Title: | /9g-pet3/9g-pet3-21-t4/9g-pet3-21-t4-orcasp 9g-pet3-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2830 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.036143 |
| Pd1 | P24 | 2.210075 |
| Pd1 | O4 | 2.010563 |
| O2 | H3 | 0.977849 |
| O4 | H6 | 0.975503 |
| H5 | C7 | 1.098768 |
| C7 | C9 | 1.432949 |
| C7 | C8 | 1.395203 |
| C8 | C12 | 1.420485 |
| C8 | H19 | 1.100657 |
| C9 | C10 | 1.395839 |
| C9 | H17 | 1.099085 |
| C10 | C11 | 1.422444 |
| C10 | H18 | 1.101266 |
| C11 | C16 | 1.428092 |
| C11 | C12 | 1.448045 |
| C12 | C13 | 1.426464 |
| C13 | H22 | 1.100956 |
| C13 | C14 | 1.385217 |
| C14 | C15 | 1.423213 |
| C14 | H23 | 1.100483 |
| C15 | H20 | 1.100625 |
| C15 | C16 | 1.385748 |
| C16 | H21 | 1.101443 |
| P24 | C25 | 1.844649 |
| P24 | C30 | 1.853367 |
| P24 | C35 | 1.853830 |
| C25 | H40 | 1.111967 |
| C25 | H41 | 1.109389 |
| C25 | C26 | 1.528137 |
| C26 | H27 | 1.108573 |
| C26 | H29 | 1.109041 |
| C26 | H28 | 1.109321 |
| C30 | H42 | 1.111827 |
| C30 | C31 | 1.528744 |
| C30 | H43 | 1.108066 |
| C31 | H33 | 1.108897 |
| C31 | H34 | 1.107437 |
| C31 | H32 | 1.108139 |
| C35 | H45 | 1.111182 |
| C35 | C36 | 1.531240 |
| C35 | H44 | 1.112875 |
| C36 | H39 | 1.110637 |
| C36 | H38 | 1.108866 |
| C36 | H37 | 1.108172 |
Solvation input
| CPCM Dielectric | -0.01288066Eh |
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 | -1241.40375406 | Eh |
| Nuclear Repulsion | 2028.31960207 | Eh |
| Electronic Energy | -3269.72335613 | Eh |
| One Electron Energy | -5786.50542692 | Eh |
| Two Electron Energy | 2516.78207078 | Eh |
| Potential Energy | -2399.66363142 | Eh |
| Kinetic Energy | 1158.25987736 | Eh |
| Virial Ratio | 2.07178344 | |
| MP2 Energy | -1243.22344867 | Eh |
| Dispersion correction | -0.038663541 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.36189 | 22.05295 | 0.69107 |
| y | 48.78403 | -47.44160 | 1.34243 |
| z | 12.06763 | -11.68618 | 0.38145 |
| μ [Debye] | 3.95834 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1241.40375406 | Eh |
| CPCM Dielectric | -0.01288066 | Eh |
| Nuclear Repulsion | 2028.31960207 | Eh |
| MP2 Energy | -1243.22344867 | Eh |
| Dispersion correction | -0.038663541 | Eh |
Report data
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