GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn19-t3/3h-ptbu3-6cn19-t3-orcasp 3h_ptbu3_6cn19_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5640 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H36NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.205637 |
| Pd1 | C7 | 2.008932 |
| Pd1 | O2 | 1.981888 |
| Pd1 | P23 | 2.458556 |
| O2 | H3 | 0.977116 |
| O4 | H5 | 0.978294 |
| O4 | H6 | 0.986947 |
| C7 | C9 | 1.433462 |
| C7 | C8 | 1.400635 |
| C8 | C12 | 1.428520 |
| C8 | H19 | 1.105150 |
| C9 | H17 | 1.101114 |
| C9 | C10 | 1.386370 |
| C10 | C11 | 1.427810 |
| C10 | H18 | 1.102064 |
| C11 | C16 | 1.419502 |
| C11 | C12 | 1.442691 |
| C12 | C13 | 1.426934 |
| C13 | H21 | 1.101278 |
| C13 | C14 | 1.382973 |
| C14 | H22 | 1.099199 |
| C14 | C15 | 1.432279 |
| C15 | C63 | 1.433290 |
| C15 | C16 | 1.398923 |
| C16 | H20 | 1.100178 |
| P23 | C24 | 1.937593 |
| P23 | C37 | 1.943676 |
| P23 | C50 | 1.944367 |
| C24 | C33 | 1.538729 |
| C24 | C25 | 1.543129 |
| C24 | C29 | 1.546912 |
| C25 | H27 | 1.110864 |
| C25 | H28 | 1.105942 |
| C25 | H26 | 1.108534 |
| C29 | H32 | 1.111427 |
| C29 | H31 | 1.102471 |
| C29 | H30 | 1.108229 |
| C33 | H36 | 1.105217 |
| C33 | H34 | 1.106646 |
| C33 | H35 | 1.111260 |
| C37 | C46 | 1.537769 |
| C37 | C42 | 1.542239 |
| C37 | C38 | 1.546158 |
| C38 | H39 | 1.102891 |
| C38 | H40 | 1.111321 |
| C38 | H41 | 1.109889 |
| C42 | H45 | 1.105954 |
| C42 | H44 | 1.110897 |
| C42 | H43 | 1.106621 |
| C46 | H47 | 1.105717 |
| C46 | H48 | 1.111506 |
| C46 | H49 | 1.105746 |
| C50 | C51 | 1.541035 |
| C50 | C55 | 1.543987 |
| C50 | C59 | 1.539100 |
| C51 | H53 | 1.111092 |
| C51 | H52 | 1.104531 |
| C51 | H54 | 1.108148 |
| C55 | H57 | 1.104116 |
| C55 | H58 | 1.110722 |
| C55 | H56 | 1.111230 |
| C59 | H60 | 1.104916 |
| C59 | H62 | 1.111652 |
| C59 | H61 | 1.105731 |
| C63 | N64 | 1.174812 |
Solvation input
| CPCM Dielectric | -0.01750976Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1568.42398236 | Eh |
| Nuclear Repulsion | 3199.70414064 | Eh |
| Electronic Energy | -4768.12812300 | Eh |
| One Electron Energy | -8561.02641738 | Eh |
| Two Electron Energy | 3792.89829438 | Eh |
| Potential Energy | -3052.25448039 | Eh |
| Kinetic Energy | 1483.83049803 | Eh |
| Virial Ratio | 2.05701021 | |
| MP2 Energy | -1570.88541888 | Eh |
| Dispersion correction | -0.055900484 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.96845 | -36.56912 | 4.39933 |
| y | 12.68395 | -12.90584 | -0.22189 |
| z | 13.64130 | -11.56500 | 2.07630 |
| μ [Debye] | 12.37789 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1568.42398236 | Eh |
| CPCM Dielectric | -0.01750976 | Eh |
| Nuclear Repulsion | 3199.70414064 | Eh |
| MP2 Energy | -1570.88541888 | Eh |
| Dispersion correction | -0.055900484 | Eh |
Report data
This HTML file
