GENERAL INFO
| Title: | /2i-ptbu2cy/2i-ptbu2cy-84-lig 2i-ptbu2cy-84-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1672 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C14H29P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C2 | 1.926490 |
| P1 | C15 | 1.930181 |
| P1 | C28 | 1.902148 |
| C2 | C3 | 1.535698 |
| C2 | C11 | 1.544257 |
| C2 | C7 | 1.542316 |
| C3 | H6 | 1.105561 |
| C3 | H5 | 1.107677 |
| C3 | H4 | 1.112799 |
| C7 | H8 | 1.109619 |
| C7 | H10 | 1.106402 |
| C7 | H9 | 1.111525 |
| C11 | H12 | 1.111878 |
| C11 | H13 | 1.105491 |
| C11 | H14 | 1.108618 |
| C15 | C20 | 1.538068 |
| C15 | C16 | 1.536618 |
| C15 | C24 | 1.544129 |
| C16 | H17 | 1.106187 |
| C16 | H19 | 1.112609 |
| C16 | H18 | 1.107664 |
| C20 | H22 | 1.107496 |
| C20 | H23 | 1.109051 |
| C20 | H21 | 1.111638 |
| C24 | H27 | 1.111752 |
| C24 | H26 | 1.108217 |
| C24 | H25 | 1.109613 |
| C28 | H44 | 1.115468 |
| C28 | C41 | 1.540843 |
| C28 | C29 | 1.544776 |
| C29 | H31 | 1.112191 |
| C29 | H30 | 1.109603 |
| C29 | C32 | 1.535002 |
| C32 | H40 | 1.113806 |
| C32 | H33 | 1.110631 |
| C32 | C34 | 1.533576 |
| C34 | H35 | 1.113723 |
| C34 | C37 | 1.533278 |
| C34 | H36 | 1.110488 |
| C37 | H38 | 1.110804 |
| C37 | H39 | 1.113890 |
| C37 | C41 | 1.537612 |
| C41 | H42 | 1.110974 |
| C41 | H43 | 1.106474 |
Solvation input
| CPCM Dielectric | -0.00473048Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -890.13433577 | Eh |
| Nuclear Repulsion | 1280.26876043 | Eh |
| Electronic Energy | -2170.40309620 | Eh |
| One Electron Energy | -3758.40563429 | Eh |
| Two Electron Energy | 1588.00253809 | Eh |
| Potential Energy | -1777.28082931 | Eh |
| Kinetic Energy | 887.14649354 | Eh |
| Virial Ratio | 2.00336792 | |
| MP2 Energy | -891.34108264 | Eh |
| Dispersion correction | -0.029851040 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.41637 | -0.53951 | -0.12314 |
| y | -0.14567 | 0.19600 | 0.05033 |
| z | -5.60111 | 4.96124 | -0.63987 |
| μ [Debye] | 1.66120 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -890.13433577 | Eh |
| CPCM Dielectric | -0.00473048 | Eh |
| Nuclear Repulsion | 1280.26876043 | Eh |
| MP2 Energy | -891.34108264 | Eh |
| Dispersion correction | -0.029851040 | Eh |
Report data
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