GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-03-c1 3m-tbudavephos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/938 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.285010 |
| Pd1 | O2 | 1.992933 |
| Pd1 | O4 | 2.120872 |
| Pd1 | C9 | 2.351801 |
| O2 | H3 | 0.997836 |
| O4 | H6 | 0.981953 |
| O4 | B7 | 1.585157 |
| O5 | B7 | 1.443681 |
| O5 | H27 | 0.972734 |
| B7 | O8 | 1.438530 |
| B7 | C9 | 1.650297 |
| O8 | H26 | 0.971341 |
| C9 | C10 | 1.417923 |
| C9 | C11 | 1.441806 |
| C10 | H21 | 1.105101 |
| C10 | C14 | 1.443477 |
| C11 | H19 | 1.101088 |
| C11 | C12 | 1.377585 |
| C12 | H20 | 1.102504 |
| C12 | C13 | 1.436542 |
| C13 | C14 | 1.436994 |
| C13 | C18 | 1.421287 |
| C14 | C15 | 1.419994 |
| C15 | H24 | 1.099725 |
| C15 | C16 | 1.391305 |
| C16 | C17 | 1.416811 |
| C16 | H25 | 1.100866 |
| C17 | H22 | 1.100698 |
| C17 | C18 | 1.391621 |
| C18 | H23 | 1.101581 |
| P28 | C42 | 1.955465 |
| P28 | C55 | 1.863212 |
| P28 | C29 | 1.927426 |
| C29 | C38 | 1.537580 |
| C29 | C30 | 1.536125 |
| C29 | C34 | 1.535917 |
| C30 | H33 | 1.105668 |
| C30 | H32 | 1.110121 |
| C30 | H31 | 1.104087 |
| C34 | H35 | 1.104339 |
| C34 | H37 | 1.106108 |
| C34 | H36 | 1.110132 |
| C38 | H40 | 1.107190 |
| C38 | H39 | 1.111257 |
| C38 | H41 | 1.102922 |
| C42 | C51 | 1.545858 |
| C42 | C47 | 1.540486 |
| C42 | C43 | 1.541460 |
| C43 | H44 | 1.106886 |
| C43 | H46 | 1.103201 |
| C43 | H45 | 1.110985 |
| C47 | H50 | 1.104675 |
| C47 | H49 | 1.110363 |
| C47 | H48 | 1.107273 |
| C51 | H54 | 1.107049 |
| C51 | H52 | 1.110928 |
| C51 | H53 | 1.107318 |
| C55 | C82 | 1.415549 |
| C55 | C56 | 1.429096 |
| C56 | C76 | 1.417726 |
| C56 | C57 | 1.508199 |
| C57 | C58 | 1.410949 |
| C57 | C66 | 1.432390 |
| C58 | H65 | 1.098478 |
| C58 | C59 | 1.399834 |
| C59 | C61 | 1.399949 |
| C59 | H60 | 1.099852 |
| C61 | C63 | 1.398778 |
| C61 | H62 | 1.100678 |
| C63 | H64 | 1.096373 |
| C63 | C66 | 1.415694 |
| C66 | N67 | 1.423376 |
| N67 | C68 | 1.463703 |
| N67 | C72 | 1.460848 |
| C68 | H70 | 1.102037 |
| C68 | H69 | 1.116638 |
| C68 | H71 | 1.107976 |
| C72 | H73 | 1.116705 |
| C72 | H74 | 1.105756 |
| C72 | H75 | 1.107663 |
| C76 | C78 | 1.398785 |
| C76 | H77 | 1.100882 |
| C78 | C80 | 1.399842 |
| C78 | H79 | 1.100381 |
| C80 | C82 | 1.399207 |
| C80 | H81 | 1.100246 |
| C82 | H83 | 1.096603 |
Solvation input
| CPCM Dielectric | -0.01822562Eh |
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 | -2089.54268638 | Eh |
| Nuclear Repulsion | 5887.78251771 | Eh |
| Electronic Energy | -7977.32520409 | Eh |
| One Electron Energy | -14638.55653446 | Eh |
| Two Electron Energy | 6661.23133038 | Eh |
| Potential Energy | -4092.54716958 | Eh |
| Kinetic Energy | 2003.00448320 | Eh |
| Virial Ratio | 2.04320420 | |
| MP2 Energy | -2092.90768545 | Eh |
| Dispersion correction | -0.084834576 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 82.21474 | -78.73844 | 3.47630 |
| y | 27.20831 | -26.23894 | 0.96937 |
| z | -27.95722 | 27.42352 | -0.53369 |
| μ [Debye] | 9.27292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2089.54268638 | Eh |
| CPCM Dielectric | -0.01822562 | Eh |
| Nuclear Repulsion | 5887.78251771 | Eh |
| MP2 Energy | -2092.90768545 | Eh |
| Dispersion correction | -0.084834576 | Eh |
Report data
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