GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne05-ec2/3h-ptbu3-6cne05-ec2-orcasp 3h_ptbu3_6cne05_ec2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5626 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H47BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O25 | 2.233601 |
| Pd1 | O2 | 2.148963 |
| Pd1 | C72 | 1.964108 |
| Pd1 | P27 | 2.298500 |
| O2 | B4 | 1.533821 |
| O2 | H3 | 0.976466 |
| B4 | O20 | 1.431384 |
| B4 | O10 | 1.445305 |
| B4 | O25 | 1.529009 |
| H5 | C6 | 1.106816 |
| C6 | H8 | 1.108339 |
| C6 | C12 | 1.538335 |
| C6 | H7 | 1.108189 |
| H9 | C11 | 1.108975 |
| O10 | C12 | 1.435444 |
| C11 | H15 | 1.108601 |
| C11 | H13 | 1.105716 |
| C11 | C12 | 1.527777 |
| C12 | C18 | 1.585422 |
| H14 | C17 | 1.109112 |
| H16 | C17 | 1.108317 |
| C17 | H22 | 1.105674 |
| C17 | C18 | 1.528430 |
| C18 | O20 | 1.435635 |
| C18 | C21 | 1.537920 |
| H19 | C21 | 1.107946 |
| C21 | H23 | 1.107563 |
| C21 | H24 | 1.108405 |
| O25 | H26 | 0.976096 |
| P27 | C58 | 1.945194 |
| P27 | C35 | 1.942326 |
| P27 | C44 | 1.948965 |
| H28 | C30 | 1.105061 |
| H29 | C30 | 1.108424 |
| C30 | H31 | 1.110442 |
| C30 | C35 | 1.540728 |
| H32 | C34 | 1.104061 |
| H33 | C36 | 1.108506 |
| C34 | C35 | 1.539698 |
| C34 | H37 | 1.105336 |
| C34 | H39 | 1.111014 |
| C35 | C36 | 1.543059 |
| C36 | H40 | 1.102377 |
| C36 | H38 | 1.110662 |
| H41 | C43 | 1.106279 |
| H42 | C43 | 1.110571 |
| C43 | H48 | 1.105975 |
| C43 | C44 | 1.541868 |
| C44 | C50 | 1.539200 |
| C44 | C46 | 1.546639 |
| H45 | C46 | 1.110005 |
| C46 | H52 | 1.111268 |
| C46 | H47 | 1.104074 |
| H49 | C50 | 1.110648 |
| C50 | H51 | 1.106015 |
| C50 | H53 | 1.105106 |
| H54 | C56 | 1.110531 |
| H55 | C56 | 1.102165 |
| C56 | C58 | 1.542277 |
| C56 | H57 | 1.102067 |
| C58 | C61 | 1.542161 |
| C58 | C59 | 1.541494 |
| C59 | H66 | 1.105936 |
| C59 | H60 | 1.110640 |
| C59 | H65 | 1.103656 |
| C61 | H64 | 1.110291 |
| C61 | H62 | 1.104458 |
| C61 | H63 | 1.105316 |
| H67 | C69 | 1.100631 |
| H68 | C70 | 1.101590 |
| C69 | C72 | 1.431311 |
| C69 | C70 | 1.386440 |
| C70 | C73 | 1.427334 |
| H71 | C74 | 1.100160 |
| C72 | C75 | 1.394635 |
| C73 | C74 | 1.419188 |
| C73 | C76 | 1.443278 |
| C74 | C77 | 1.398943 |
| C75 | H78 | 1.101797 |
| C75 | C76 | 1.426213 |
| C76 | C79 | 1.427630 |
| C77 | C83 | 1.433146 |
| C77 | C80 | 1.432557 |
| C79 | C80 | 1.382635 |
| C79 | H81 | 1.101035 |
| C80 | H82 | 1.099193 |
| C83 | N84 | 1.174833 |
Solvation input
| CPCM Dielectric | -0.01893113Eh |
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 | -1977.99049478 | Eh |
| Nuclear Repulsion | 5086.66757830 | Eh |
| Electronic Energy | -7064.65807308 | Eh |
| One Electron Energy | -12884.34886333 | Eh |
| Two Electron Energy | 5819.69079024 | Eh |
| Potential Energy | -3869.79490795 | Eh |
| Kinetic Energy | 1891.80441317 | Eh |
| Virial Ratio | 2.04555761 | |
| MP2 Energy | -1981.1788101 | Eh |
| Dispersion correction | -0.074449758 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.48422 | -0.03762 | 0.44660 |
| y | 10.12580 | -5.68549 | 4.44031 |
| z | -65.77242 | 65.05474 | -0.71768 |
| μ [Debye] | 11.48906 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1977.99049478 | Eh |
| CPCM Dielectric | -0.01893113 | Eh |
| Nuclear Repulsion | 5086.6675783 | Eh |
| MP2 Energy | -1981.1788101 | Eh |
| Dispersion correction | -0.074449758 | Eh |
Report data
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