Title: | 4_F-_at_carbon_mecn_sp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305281 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Mulks, Florian |
Formula: | C22H44FN3P |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | N2 | 1.452565 |
C1 | H28 | 1.098009 |
C1 | H30 | 1.089967 |
C1 | H29 | 1.086527 |
N2 | C3 | 1.453232 |
N2 | C4 | 1.432044 |
C3 | H31 | 1.097401 |
C3 | H33 | 1.089921 |
C3 | H32 | 1.087547 |
C4 | N9 | 1.468975 |
C4 | N5 | 1.410325 |
C4 | F8 | 1.396583 |
N5 | C6 | 1.456069 |
N5 | C7 | 1.455994 |
C6 | H35 | 1.096068 |
C6 | H34 | 1.089539 |
C6 | H36 | 1.084769 |
C7 | H38 | 1.095715 |
C7 | H39 | 1.089804 |
C7 | H37 | 1.086300 |
N9 | C27 | 1.384134 |
N9 | C10 | 1.382087 |
C10 | C11 | 1.336497 |
C10 | H40 | 1.078610 |
C11 | C12 | 1.498095 |
C11 | H41 | 1.081526 |
C12 | P13 | 1.852155 |
C12 | C26 | 1.498753 |
C12 | H42 | 1.097545 |
P13 | C22 | 1.813834 |
P13 | C18 | 1.812109 |
P13 | C14 | 1.810730 |
C14 | C15 | 1.527282 |
C14 | H44 | 1.093951 |
C14 | H43 | 1.093170 |
C15 | C16 | 1.524230 |
C15 | H45 | 1.094000 |
C15 | H46 | 1.093426 |
C16 | C17 | 1.521555 |
C16 | H47 | 1.093636 |
C16 | H48 | 1.093531 |
C17 | H51 | 1.091328 |
C17 | H50 | 1.091231 |
C17 | H49 | 1.090157 |
C18 | C19 | 1.525968 |
C18 | H53 | 1.093687 |
C18 | H52 | 1.093533 |
C19 | C20 | 1.524374 |
C19 | H54 | 1.093776 |
C19 | H55 | 1.093430 |
C20 | C21 | 1.521141 |
C20 | H56 | 1.093581 |
C20 | H57 | 1.093536 |
C21 | H60 | 1.091259 |
C21 | H59 | 1.091192 |
C21 | H58 | 1.090078 |
C22 | C23 | 1.526322 |
C22 | H61 | 1.094270 |
C22 | H62 | 1.093779 |
C23 | C24 | 1.524571 |
C23 | H63 | 1.093245 |
C23 | H64 | 1.092030 |
C24 | C25 | 1.521062 |
C24 | H66 | 1.093843 |
C24 | H65 | 1.093704 |
C25 | H68 | 1.091580 |
C25 | H69 | 1.091402 |
C25 | H67 | 1.090071 |
C26 | C27 | 1.335236 |
C26 | H70 | 1.081241 |
C27 | H71 | 1.079861 |
CPCM Dielectric | -0.07687042Eh |
Parameters: |
|
Epsilon | 36.6000 |
Refrac | 1.3440 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 2.0400 |
N | 1.8600 |
F | 1.7640 |
P | 2.1600 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -1466.54269771 | Eh |
Nuclear Repulsion | 3019.65610294 | Eh |
Electronic Energy | -4486.19880066 | Eh |
One Electron Energy | -7982.31607510 | Eh |
Two Electron Energy | 3496.11727444 | Eh |
Potential Energy | -2929.77479632 | Eh |
Kinetic Energy | 1463.23209860 | Eh |
Virial Ratio | 2.00226252 | |
MP2 Energy | -1469.06845376 | Eh |
Dispersion correction | -0.055097634 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -28.62378 | 26.14208 | -2.48169 |
y | 2.66620 | -1.69354 | 0.97266 |
z | -9.95428 | 9.52893 | -0.42535 |
μ [Debye] | 6.86087 |
Total Energy | -1466.54269771 | Eh |
CPCM Dielectric | -0.07687042 | Eh |
Nuclear Repulsion | 3019.65610294 | Eh |
MP2 Energy | -1469.06845376 | Eh |
Dispersion correction | -0.055097634 | Eh |