Title: | ametoctradin_CONF268_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/243383 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H25N5 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
N1 | C17 | 1.373782 |
N1 | C15 | 1.352101 |
N1 | N4 | 1.341035 |
N2 | C17 | 1.327650 |
N2 | C13 | 1.314421 |
N3 | C15 | 1.346161 |
N3 | H43 | 1.006425 |
N3 | H44 | 1.001576 |
N4 | C20 | 1.319278 |
N5 | C20 | 1.337242 |
N5 | C17 | 1.322176 |
C6 | C7 | 1.522824 |
C6 | C8 | 1.522822 |
C6 | H22 | 1.095932 |
C6 | H21 | 1.095273 |
C7 | C9 | 1.530900 |
C7 | H23 | 1.095691 |
C7 | H24 | 1.094161 |
C8 | C10 | 1.523704 |
C8 | H26 | 1.095483 |
C8 | H25 | 1.095236 |
C9 | C11 | 1.502956 |
C9 | H27 | 1.096214 |
C9 | H28 | 1.091241 |
C10 | C12 | 1.524052 |
C10 | H30 | 1.095710 |
C10 | H29 | 1.094383 |
C11 | C13 | 1.419270 |
C11 | C15 | 1.383495 |
C12 | C14 | 1.525961 |
C12 | H31 | 1.095637 |
C12 | H32 | 1.094477 |
C13 | C16 | 1.507923 |
C14 | C18 | 1.522898 |
C14 | H34 | 1.094230 |
C14 | H33 | 1.093038 |
C16 | C19 | 1.518645 |
C16 | H35 | 1.095517 |
C16 | H36 | 1.094484 |
C18 | H37 | 1.091632 |
C18 | H38 | 1.090317 |
C18 | H39 | 1.090126 |
C19 | H42 | 1.090041 |
C19 | H40 | 1.088424 |
C19 | H41 | 1.087735 |
C20 | H45 | 1.079525 |
Value | Units | |
---|---|---|
Total Energy | -860.51381117 | Eh |
Nuclear Repulsion | 1509.65570760 | Eh |
Electronic Energy | -2370.16951876 | Eh |
One Electron Energy | -4160.92471364 | Eh |
Two Electron Energy | 1790.75519488 | Eh |
Potential Energy | -1717.11150560 | Eh |
Kinetic Energy | 856.59769443 | Eh |
Virial Ratio | 2.00457171 | |
Dispersion correction | -0.017694377 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -4.72595 | 4.14186 | -0.58409 |
y | 52.28721 | -49.88426 | 2.40295 |
z | -16.46873 | 16.84257 | 0.37384 |
μ [Debye] | 6.35709 |
Total Energy | -860.51381117 | Eh |
Nuclear Repulsion | 1509.6557076 | Eh |
Dispersion correction | -0.017694377 | Eh |