GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-96-hc4/3e-pcy3-96-hc4-orcasp 3e-pcy3-96-hc4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4782 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C38H47PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C19 | 2.010929 |
| Pd1 | C2 | 1.968258 |
| Pd1 | P36 | 2.379531 |
| C2 | C4 | 1.428573 |
| C2 | C3 | 1.392001 |
| C3 | H14 | 1.100289 |
| C3 | C7 | 1.427729 |
| C4 | C5 | 1.388619 |
| C4 | H12 | 1.100518 |
| C5 | H13 | 1.102147 |
| C5 | C6 | 1.425907 |
| C6 | C7 | 1.443388 |
| C6 | C11 | 1.425340 |
| C7 | C8 | 1.427352 |
| C8 | C9 | 1.387319 |
| C8 | H17 | 1.101508 |
| C9 | C10 | 1.421707 |
| C9 | H18 | 1.100820 |
| C10 | C11 | 1.387583 |
| C10 | H15 | 1.100546 |
| C11 | H16 | 1.101686 |
| C19 | C34 | 1.397026 |
| C19 | C20 | 1.429014 |
| C20 | H21 | 1.100792 |
| C20 | C22 | 1.387077 |
| C22 | H23 | 1.102484 |
| C22 | C24 | 1.426558 |
| C24 | C25 | 1.443171 |
| C24 | C32 | 1.425435 |
| C25 | C26 | 1.426278 |
| C25 | C34 | 1.429053 |
| C26 | C27 | 1.387444 |
| C26 | H31 | 1.101963 |
| C27 | C28 | 1.421551 |
| C27 | H30 | 1.100951 |
| C28 | H29 | 1.100759 |
| C28 | C32 | 1.387782 |
| C32 | H33 | 1.101738 |
| C34 | H35 | 1.106905 |
| P36 | C37 | 1.872960 |
| P36 | C54 | 1.883218 |
| P36 | C71 | 1.866108 |
| C37 | C51 | 1.542622 |
| C37 | C38 | 1.542712 |
| C37 | H50 | 1.112936 |
| C38 | H39 | 1.110714 |
| C38 | H40 | 1.112098 |
| C38 | C41 | 1.534202 |
| C41 | H42 | 1.110253 |
| C41 | H43 | 1.113853 |
| C41 | C44 | 1.532820 |
| C44 | H45 | 1.110115 |
| C44 | C46 | 1.532593 |
| C44 | H49 | 1.112804 |
| C46 | H48 | 1.109946 |
| C46 | H47 | 1.114035 |
| C46 | C51 | 1.535183 |
| C51 | H53 | 1.109090 |
| C51 | H52 | 1.109123 |
| C54 | C55 | 1.537694 |
| C54 | H70 | 1.114750 |
| C54 | C67 | 1.543334 |
| C55 | H57 | 1.111954 |
| C55 | C58 | 1.536585 |
| C55 | H56 | 1.108879 |
| C58 | H59 | 1.110211 |
| C58 | H66 | 1.113411 |
| C58 | C60 | 1.533813 |
| C60 | H65 | 1.109990 |
| C60 | H61 | 1.113415 |
| C60 | C62 | 1.534001 |
| C62 | H63 | 1.109902 |
| C62 | C67 | 1.534417 |
| C62 | H64 | 1.113232 |
| C67 | H68 | 1.112932 |
| C67 | H69 | 1.115385 |
| C71 | H87 | 1.113986 |
| C71 | C72 | 1.536993 |
| C71 | C84 | 1.539984 |
| C72 | H74 | 1.112863 |
| C72 | H73 | 1.109990 |
| C72 | C75 | 1.536761 |
| C75 | H83 | 1.113216 |
| C75 | H76 | 1.110287 |
| C75 | C77 | 1.534160 |
| C77 | H78 | 1.113684 |
| C77 | H82 | 1.110077 |
| C77 | C79 | 1.534349 |
| C79 | H80 | 1.113354 |
| C79 | C84 | 1.534785 |
| C79 | H81 | 1.109989 |
| C84 | H85 | 1.113960 |
| C84 | H86 | 1.111520 |
Solvation input
| CPCM Dielectric | -0.01696143Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| C | 1.8500 |
| H | 1.2000 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1940.15772706 | Eh |
| Nuclear Repulsion | 5200.00732912 | Eh |
| Electronic Energy | -7140.16505618 | Eh |
| One Electron Energy | -13048.94683441 | Eh |
| Two Electron Energy | 5908.78177823 | Eh |
| Potential Energy | -3793.86702726 | Eh |
| Kinetic Energy | 1853.70930020 | Eh |
| Virial Ratio | 2.04663537 | |
| MP2 Energy | -1943.37852142 | Eh |
| Dispersion correction | -0.078039064 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 90.86923 | -87.91437 | 2.95486 |
| y | 0.81605 | -2.21671 | -1.40066 |
| z | 12.74460 | -13.60615 | -0.86155 |
| μ [Debye] | 8.59538 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1940.15772706 | Eh |
| CPCM Dielectric | -0.01696143 | Eh |
| Nuclear Repulsion | 5200.00732912 | Eh |
| MP2 Energy | -1943.37852142 | Eh |
| Dispersion correction | -0.078039064 | Eh |
Report data
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