Title: | PBu3H+_mecn_sp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305260 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Mulks, Florian |
Formula: | C12H28P |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C2 | 1.521034 |
C1 | H14 | 1.091315 |
C1 | H15 | 1.091213 |
C1 | H16 | 1.090044 |
C2 | C3 | 1.523734 |
C2 | H17 | 1.093727 |
C2 | H18 | 1.093507 |
C3 | C4 | 1.526978 |
C3 | H20 | 1.093517 |
C3 | H19 | 1.093280 |
C4 | P5 | 1.808520 |
C4 | H21 | 1.093475 |
C4 | H22 | 1.093287 |
P5 | C10 | 1.810900 |
P5 | C6 | 1.810424 |
P5 | H23 | 1.396360 |
C6 | C7 | 1.529424 |
C6 | H25 | 1.092402 |
C6 | H24 | 1.092352 |
C7 | C8 | 1.525521 |
C7 | H26 | 1.092400 |
C7 | H27 | 1.092146 |
C8 | C9 | 1.521974 |
C8 | H28 | 1.095174 |
C8 | H29 | 1.092004 |
C9 | H32 | 1.091443 |
C9 | H31 | 1.091255 |
C9 | H30 | 1.089864 |
C10 | C11 | 1.528089 |
C10 | H34 | 1.093127 |
C10 | H33 | 1.093044 |
C11 | C12 | 1.524141 |
C11 | H35 | 1.093524 |
C11 | H36 | 1.092553 |
C12 | C13 | 1.520612 |
C12 | H38 | 1.094807 |
C12 | H37 | 1.093605 |
C13 | H40 | 1.091234 |
C13 | H39 | 1.091091 |
C13 | H41 | 1.089960 |
CPCM Dielectric | -0.08330598Eh |
Parameters: |
|
Epsilon | 36.6000 |
Refrac | 1.3440 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 2.0400 |
P | 2.1600 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -813.56764792 | Eh |
Nuclear Repulsion | 989.21494548 | Eh |
Electronic Energy | -1802.78259340 | Eh |
One Electron Energy | -3055.27225637 | Eh |
Two Electron Energy | 1252.48966297 | Eh |
Potential Energy | -1625.40721756 | Eh |
Kinetic Energy | 811.83956964 | Eh |
Virial Ratio | 2.00212860 | |
MP2 Energy | -814.75466562 | Eh |
Dispersion correction | -0.026669887 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -3.03014 | 3.66351 | 0.63338 |
y | 1.01270 | -1.33393 | -0.32123 |
z | -0.38063 | 0.52072 | 0.14009 |
μ [Debye] | 1.83991 |
Total Energy | -813.56764792 | Eh |
CPCM Dielectric | -0.08330598 | Eh |
Nuclear Repulsion | 989.21494548 | Eh |
MP2 Energy | -814.75466562 | Eh |
Dispersion correction | -0.026669887 | Eh |