Title: | 4_H-_at_carbon_mecn_sp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305275 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Mulks, Florian |
Formula: | C22H45N3P |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | N2 | 1.453799 |
C1 | H29 | 1.099428 |
C1 | H28 | 1.089608 |
C1 | H27 | 1.086308 |
N2 | C26 | 1.452290 |
N2 | C3 | 1.444625 |
C3 | N4 | 1.471881 |
C3 | N23 | 1.434685 |
C3 | H30 | 1.103162 |
N4 | C9 | 1.378970 |
N4 | C5 | 1.374080 |
C5 | C6 | 1.338096 |
C5 | H31 | 1.082148 |
C6 | C7 | 1.500367 |
C6 | H32 | 1.081328 |
C7 | P10 | 1.855103 |
C7 | C8 | 1.500448 |
C7 | H33 | 1.097714 |
C8 | C9 | 1.337416 |
C8 | H34 | 1.081447 |
C9 | H35 | 1.080563 |
P10 | C19 | 1.813933 |
P10 | C15 | 1.813311 |
P10 | C11 | 1.809532 |
C11 | C12 | 1.529242 |
C11 | H37 | 1.093908 |
C11 | H36 | 1.092671 |
C12 | C13 | 1.526288 |
C12 | H39 | 1.093614 |
C12 | H38 | 1.092959 |
C13 | C14 | 1.522262 |
C13 | H40 | 1.093795 |
C13 | H41 | 1.092356 |
C14 | H42 | 1.091777 |
C14 | H43 | 1.090861 |
C14 | H44 | 1.090041 |
C15 | C16 | 1.525633 |
C15 | H46 | 1.093586 |
C15 | H45 | 1.093284 |
C16 | C17 | 1.524995 |
C16 | H47 | 1.093826 |
C16 | H48 | 1.093409 |
C17 | C18 | 1.521190 |
C17 | H50 | 1.093536 |
C17 | H49 | 1.093444 |
C18 | H51 | 1.091397 |
C18 | H52 | 1.091197 |
C18 | H53 | 1.090101 |
C19 | C20 | 1.526718 |
C19 | H55 | 1.094366 |
C19 | H54 | 1.093834 |
C20 | C21 | 1.525256 |
C20 | H57 | 1.093268 |
C20 | H56 | 1.091312 |
C21 | C22 | 1.520752 |
C21 | H58 | 1.093633 |
C21 | H59 | 1.093608 |
C22 | H60 | 1.091557 |
C22 | H62 | 1.091264 |
C22 | H61 | 1.090049 |
N23 | C25 | 1.447263 |
N23 | C24 | 1.445200 |
C24 | H63 | 1.099370 |
C24 | H65 | 1.090993 |
C24 | H64 | 1.090984 |
C25 | H66 | 1.098492 |
C25 | H68 | 1.090972 |
C25 | H67 | 1.088893 |
C26 | H70 | 1.100303 |
C26 | H71 | 1.089528 |
C26 | H69 | 1.087323 |
CPCM Dielectric | -0.07553371Eh |
Parameters: |
|
Epsilon | 36.6000 |
Refrac | 1.3440 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 2.0400 |
N | 1.8600 |
P | 2.1600 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -1367.43814096 | Eh |
Nuclear Repulsion | 2821.21388876 | Eh |
Electronic Energy | -4188.65202972 | Eh |
One Electron Energy | -7447.75943895 | Eh |
Two Electron Energy | 3259.10740923 | Eh |
Potential Energy | -2731.74376211 | Eh |
Kinetic Energy | 1364.30562115 | Eh |
Virial Ratio | 2.00229605 | |
MP2 Energy | -1369.83903858 | Eh |
Dispersion correction | -0.055121247 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -12.70870 | 10.61887 | -2.08983 |
y | -4.79864 | 5.07084 | 0.27220 |
z | 1.20740 | -0.33197 | 0.87543 |
μ [Debye] | 5.80056 |
Total Energy | -1367.43814096 | Eh |
CPCM Dielectric | -0.07553371 | Eh |
Nuclear Repulsion | 2821.21388876 | Eh |
MP2 Energy | -1369.83903858 | Eh |
Dispersion correction | -0.055121247 | Eh |