GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn15-t2/3h-ptbu3-6cn15-t2-orcasp 3h_ptbu3_6cn15_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5648 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H37BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.193959 |
| Pd1 | C9 | 2.012233 |
| Pd1 | O2 | 1.978881 |
| Pd1 | P27 | 2.478002 |
| O2 | H3 | 0.977458 |
| O4 | H6 | 0.977626 |
| O4 | B7 | 1.406923 |
| O5 | B7 | 1.354545 |
| O5 | H26 | 0.987522 |
| B7 | O8 | 1.370149 |
| O8 | H25 | 0.973837 |
| C9 | C10 | 1.399052 |
| C9 | C11 | 1.434142 |
| C10 | C14 | 1.428059 |
| C10 | H21 | 1.102683 |
| C11 | C12 | 1.385822 |
| C11 | H19 | 1.100993 |
| C12 | H20 | 1.101909 |
| C12 | C13 | 1.427908 |
| C13 | C18 | 1.419324 |
| C13 | C14 | 1.442520 |
| C14 | C15 | 1.426774 |
| C15 | C16 | 1.383003 |
| C15 | H23 | 1.100995 |
| C16 | H24 | 1.099171 |
| C16 | C17 | 1.432208 |
| C17 | C18 | 1.399006 |
| C17 | C67 | 1.433439 |
| C18 | H22 | 1.100166 |
| P27 | C41 | 1.940347 |
| P27 | C54 | 1.944080 |
| P27 | C28 | 1.946206 |
| C28 | C37 | 1.539066 |
| C28 | C29 | 1.541471 |
| C28 | C33 | 1.544765 |
| C29 | H31 | 1.111013 |
| C29 | H30 | 1.108271 |
| C29 | H32 | 1.104297 |
| C33 | H34 | 1.110487 |
| C33 | H36 | 1.106678 |
| C33 | H35 | 1.109827 |
| C37 | H38 | 1.111609 |
| C37 | H39 | 1.104236 |
| C37 | H40 | 1.105853 |
| C41 | C42 | 1.546360 |
| C41 | C50 | 1.538876 |
| C41 | C46 | 1.543897 |
| C42 | H44 | 1.102665 |
| C42 | H45 | 1.111338 |
| C42 | H43 | 1.108667 |
| C46 | H48 | 1.105810 |
| C46 | H47 | 1.110859 |
| C46 | H49 | 1.107600 |
| C50 | H52 | 1.106411 |
| C50 | H51 | 1.111138 |
| C50 | H53 | 1.105426 |
| C54 | C55 | 1.541259 |
| C54 | C63 | 1.538125 |
| C54 | C59 | 1.545994 |
| C55 | H57 | 1.105910 |
| C55 | H58 | 1.110510 |
| C55 | H56 | 1.105071 |
| C59 | H60 | 1.102838 |
| C59 | H62 | 1.109893 |
| C59 | H61 | 1.111182 |
| C63 | H66 | 1.111436 |
| C63 | H65 | 1.105232 |
| C63 | H64 | 1.105682 |
| C67 | N68 | 1.174774 |
Solvation input
| CPCM Dielectric | -0.01820048Eh |
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 | -1744.09230010 | Eh |
| Nuclear Repulsion | 3776.98178565 | Eh |
| Electronic Energy | -5521.07408575 | Eh |
| One Electron Energy | -9954.97597396 | Eh |
| Two Electron Energy | 4433.90188821 | Eh |
| Potential Energy | -3403.12473269 | Eh |
| Kinetic Energy | 1659.03243259 | Eh |
| Virial Ratio | 2.05127077 | |
| MP2 Energy | -1746.80507929 | Eh |
| Dispersion correction | -0.060308473 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.57477 | -35.60870 | 4.96607 |
| y | 1.25096 | 0.81144 | 2.06240 |
| z | -20.84885 | 20.67862 | -0.17023 |
| μ [Debye] | 13.67485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1744.0923001 | Eh |
| CPCM Dielectric | -0.01820048 | Eh |
| Nuclear Repulsion | 3776.98178565 | Eh |
| MP2 Energy | -1746.80507929 | Eh |
| Dispersion correction | -0.060308473 | Eh |
Report data
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