GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn05-c2/3e-pcy3-6cn05-c2-orcasp 3e_pcy3_6cn05_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5816 |
| 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 | O2 | 2.147686 |
| Pd1 | C9 | 1.976835 |
| Pd1 | P27 | 2.246983 |
| Pd1 | O7 | 2.182661 |
| O2 | H3 | 0.976934 |
| O2 | B4 | 1.549009 |
| B4 | O7 | 1.545111 |
| B4 | O6 | 1.432781 |
| B4 | O5 | 1.434395 |
| O5 | H26 | 0.971813 |
| O6 | H25 | 0.971582 |
| O7 | H8 | 0.976996 |
| C9 | C11 | 1.430138 |
| C9 | C10 | 1.398366 |
| C10 | H21 | 1.102450 |
| C10 | C14 | 1.424163 |
| C11 | H19 | 1.099833 |
| C11 | C12 | 1.387443 |
| C12 | C13 | 1.426263 |
| C12 | H20 | 1.101756 |
| C13 | C14 | 1.443314 |
| C13 | C18 | 1.419476 |
| C14 | C15 | 1.428363 |
| C15 | C16 | 1.382368 |
| C15 | H23 | 1.101176 |
| C16 | H24 | 1.099168 |
| C16 | C17 | 1.433153 |
| C17 | C79 | 1.433094 |
| C17 | C18 | 1.398708 |
| C18 | H22 | 1.100211 |
| P27 | C28 | 1.876755 |
| P27 | C45 | 1.861271 |
| P27 | C62 | 1.870587 |
| C28 | H41 | 1.113861 |
| C28 | C29 | 1.540315 |
| C28 | C42 | 1.539029 |
| C29 | H39 | 1.109120 |
| C29 | H40 | 1.112054 |
| C29 | C30 | 1.533941 |
| C30 | H31 | 1.110008 |
| C30 | H32 | 1.112590 |
| C30 | C33 | 1.533497 |
| C33 | H34 | 1.109921 |
| C33 | H35 | 1.113660 |
| C33 | C36 | 1.533495 |
| C36 | C42 | 1.538079 |
| C36 | H38 | 1.110168 |
| C36 | H37 | 1.112854 |
| C42 | H43 | 1.111742 |
| C42 | H44 | 1.108462 |
| C45 | C46 | 1.540540 |
| C45 | C58 | 1.538743 |
| C45 | H61 | 1.114575 |
| C46 | H48 | 1.110634 |
| C46 | H47 | 1.109277 |
| C46 | C49 | 1.534590 |
| C49 | H50 | 1.109827 |
| C49 | H57 | 1.113642 |
| C49 | C51 | 1.534911 |
| C51 | H52 | 1.113503 |
| C51 | H53 | 1.109895 |
| C51 | C54 | 1.534300 |
| C54 | H56 | 1.113238 |
| C54 | H55 | 1.110111 |
| C54 | C58 | 1.537043 |
| C58 | H59 | 1.111964 |
| C58 | H60 | 1.109682 |
| C62 | C63 | 1.542406 |
| C62 | H75 | 1.113497 |
| C62 | C76 | 1.540994 |
| C63 | H64 | 1.110254 |
| C63 | H65 | 1.110927 |
| C63 | C66 | 1.534127 |
| C66 | H67 | 1.109904 |
| C66 | H68 | 1.113684 |
| C66 | C69 | 1.532722 |
| C69 | H70 | 1.113336 |
| C69 | H74 | 1.109873 |
| C69 | C71 | 1.532614 |
| C71 | H72 | 1.113846 |
| C71 | H73 | 1.109793 |
| C71 | C76 | 1.535665 |
| C76 | H78 | 1.109065 |
| C76 | H77 | 1.107952 |
| C79 | N80 | 1.174855 |
Solvation input
| CPCM Dielectric | -0.01970950Eh |
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 | -1975.70602470 | Eh |
| Nuclear Repulsion | 4946.38455027 | Eh |
| Electronic Energy | -6922.09057497 | Eh |
| One Electron Energy | -12600.60056050 | Eh |
| Two Electron Energy | 5678.50998553 | Eh |
| Potential Energy | -3865.32453852 | Eh |
| Kinetic Energy | 1889.61851382 | Eh |
| Virial Ratio | 2.04555814 | |
| MP2 Energy | -1978.85219488 | Eh |
| Dispersion correction | -0.070735413 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.47794 | -2.88886 | 3.58908 |
| y | -132.91343 | 130.87821 | -2.03522 |
| z | 18.37003 | -17.58480 | 0.78523 |
| μ [Debye] | 10.67561 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1975.7060247 | Eh |
| CPCM Dielectric | -0.0197095 | Eh |
| Nuclear Repulsion | 4946.38455027 | Eh |
| MP2 Energy | -1978.85219488 | Eh |
| Dispersion correction | -0.070735413 | Eh |
Report data
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