GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-84-lig 2j-ptbu3-84-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1574 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H27P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.947783 |
| P1 | C3 | 1.948168 |
| P1 | C2 | 1.947797 |
| C2 | C29 | 1.537376 |
| C2 | C33 | 1.541662 |
| C2 | C37 | 1.546550 |
| C3 | C8 | 1.537153 |
| C3 | C4 | 1.541516 |
| C3 | C12 | 1.546397 |
| C4 | H7 | 1.111468 |
| C4 | H6 | 1.108592 |
| C4 | H5 | 1.105757 |
| C8 | H11 | 1.106221 |
| C8 | H10 | 1.105821 |
| C8 | H9 | 1.112688 |
| C12 | H14 | 1.111874 |
| C12 | H15 | 1.103480 |
| C12 | H13 | 1.108490 |
| C16 | C21 | 1.546450 |
| C16 | C17 | 1.541509 |
| C16 | C25 | 1.537408 |
| C17 | H20 | 1.111461 |
| C17 | H18 | 1.108591 |
| C17 | H19 | 1.105767 |
| C21 | H22 | 1.111859 |
| C21 | H24 | 1.108509 |
| C21 | H23 | 1.103486 |
| C25 | H27 | 1.112693 |
| C25 | H28 | 1.105894 |
| C25 | H26 | 1.106338 |
| C29 | H32 | 1.105942 |
| C29 | H30 | 1.106348 |
| C29 | H31 | 1.112681 |
| C33 | H36 | 1.105808 |
| C33 | H35 | 1.111449 |
| C33 | H34 | 1.108595 |
| C37 | H39 | 1.108522 |
| C37 | H38 | 1.103507 |
| C37 | H40 | 1.111862 |
Solvation input
| CPCM Dielectric | -0.00484217Eh |
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 | -812.94036006 | Eh |
| Nuclear Repulsion | 1072.29621795 | Eh |
| Electronic Energy | -1885.23657801 | Eh |
| One Electron Energy | -3239.86369006 | Eh |
| Two Electron Energy | 1354.62711205 | Eh |
| Potential Energy | -1623.21918134 | Eh |
| Kinetic Energy | 810.27882127 | Eh |
| Virial Ratio | 2.00328472 | |
| MP2 Energy | -814.0051489 | Eh |
| Dispersion correction | -0.027181611 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.07458 | 4.45045 | -0.62413 |
| y | 0.24920 | -0.21851 | 0.03069 |
| z | 1.17798 | -1.03173 | 0.14625 |
| μ [Debye] | 1.63124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -812.94036006 | Eh |
| CPCM Dielectric | -0.00484217 | Eh |
| Nuclear Repulsion | 1072.29621795 | Eh |
| MP2 Energy | -814.0051489 | Eh |
| Dispersion correction | -0.027181611 | Eh |
Report data
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