GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn01-rxt/3e-pcy3-6cn01-rxt-orcasp 3e_pcy3_6cn01_rxt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5824 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O8 | 2.111996 |
| Pd1 | P27 | 2.222105 |
| Pd1 | O4 | 2.185125 |
| Pd1 | O2 | 1.984607 |
| O2 | H3 | 0.979167 |
| O4 | B7 | 1.530637 |
| O4 | H6 | 0.976632 |
| O5 | H25 | 0.970471 |
| O5 | B7 | 1.428468 |
| B7 | C9 | 1.614030 |
| B7 | O8 | 1.567238 |
| O8 | H26 | 0.978853 |
| C9 | C11 | 1.431402 |
| C9 | C10 | 1.394046 |
| C10 | H21 | 1.101652 |
| C10 | C14 | 1.423662 |
| C11 | H19 | 1.101994 |
| C11 | C12 | 1.385703 |
| C12 | C13 | 1.427171 |
| C12 | H20 | 1.101737 |
| C13 | C18 | 1.420141 |
| C13 | C14 | 1.443475 |
| C14 | C15 | 1.427670 |
| C15 | H23 | 1.101071 |
| C15 | C16 | 1.382727 |
| C16 | C17 | 1.432792 |
| C16 | H24 | 1.099067 |
| C17 | C79 | 1.433478 |
| C17 | C18 | 1.398621 |
| C18 | H22 | 1.100305 |
| P27 | C28 | 1.863456 |
| P27 | C45 | 1.851307 |
| P27 | C62 | 1.866086 |
| C28 | H41 | 1.114812 |
| C28 | C29 | 1.539790 |
| C28 | C42 | 1.539096 |
| C29 | H39 | 1.110509 |
| C29 | H40 | 1.111313 |
| C29 | C30 | 1.534679 |
| C30 | H31 | 1.110048 |
| C30 | H32 | 1.113267 |
| C30 | C33 | 1.534364 |
| C33 | H34 | 1.109957 |
| C33 | H35 | 1.113510 |
| C33 | C36 | 1.533985 |
| C36 | H37 | 1.113118 |
| C36 | H38 | 1.110101 |
| C36 | C42 | 1.537010 |
| C42 | H43 | 1.111389 |
| C42 | H44 | 1.108849 |
| C45 | C46 | 1.540478 |
| C45 | C58 | 1.537639 |
| C45 | H61 | 1.114128 |
| C46 | H48 | 1.108715 |
| C46 | H47 | 1.111347 |
| C46 | C49 | 1.534596 |
| C49 | H50 | 1.110085 |
| C49 | C51 | 1.534536 |
| C49 | H57 | 1.112452 |
| C51 | H52 | 1.113877 |
| C51 | H53 | 1.110132 |
| C51 | C54 | 1.534312 |
| C54 | H55 | 1.110309 |
| C54 | H56 | 1.112943 |
| C54 | C58 | 1.537019 |
| C58 | H59 | 1.112304 |
| C58 | H60 | 1.109815 |
| C62 | C76 | 1.541078 |
| C62 | C63 | 1.542425 |
| C62 | H75 | 1.114760 |
| C63 | H64 | 1.109443 |
| C63 | H65 | 1.111573 |
| C63 | C66 | 1.533778 |
| C66 | C69 | 1.531565 |
| C66 | H67 | 1.109109 |
| C66 | H68 | 1.113988 |
| C69 | H74 | 1.109837 |
| C69 | C71 | 1.532551 |
| C69 | H70 | 1.112040 |
| C71 | H72 | 1.113919 |
| C71 | H73 | 1.110123 |
| C71 | C76 | 1.535457 |
| C76 | H77 | 1.110988 |
| C76 | H78 | 1.109448 |
| C79 | N80 | 1.174815 |
Solvation input
| CPCM Dielectric | -0.01761069Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1975.66552025 | Eh |
| Nuclear Repulsion | 4984.48847372 | Eh |
| Electronic Energy | -6960.15399397 | Eh |
| One Electron Energy | -12677.81151249 | Eh |
| Two Electron Energy | 5717.65751852 | Eh |
| Potential Energy | -3865.25566724 | Eh |
| Kinetic Energy | 1889.59014699 | Eh |
| Virial Ratio | 2.04555240 | |
| MP2 Energy | -1978.8076955 | Eh |
| Dispersion correction | -0.070985944 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.87808 | -3.22156 | 3.65652 |
| y | -100.69764 | 100.21014 | -0.48750 |
| z | 94.18783 | -94.81707 | -0.62924 |
| μ [Debye] | 9.51180 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1975.66552025 | Eh |
| CPCM Dielectric | -0.01761069 | Eh |
| Nuclear Repulsion | 4984.48847372 | Eh |
| MP2 Energy | -1978.8076955 | Eh |
| Dispersion correction | -0.070985944 | Eh |
Report data
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