Title: | pyrametostrobin_CONF17_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/229764 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C21H23N3O4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C11 | 1.430709 |
O1 | C9 | 1.343020 |
O2 | C27 | 1.421082 |
O2 | N7 | 1.367495 |
O3 | C28 | 1.419475 |
O3 | C26 | 1.330924 |
O4 | C26 | 1.203499 |
N5 | C16 | 1.437172 |
N5 | C9 | 1.350219 |
N5 | N6 | 1.325412 |
N6 | C10 | 1.324261 |
N7 | C15 | 1.414323 |
N7 | C26 | 1.366348 |
C8 | C14 | 1.490069 |
C8 | C10 | 1.414678 |
C8 | C9 | 1.375754 |
C10 | C13 | 1.464674 |
C11 | C12 | 1.502567 |
C11 | H30 | 1.091511 |
C11 | H29 | 1.090370 |
C12 | C15 | 1.394636 |
C12 | C17 | 1.391646 |
C13 | C19 | 1.396092 |
C13 | C18 | 1.394265 |
C14 | H32 | 1.092385 |
C14 | H33 | 1.090226 |
C14 | H31 | 1.089028 |
C15 | C20 | 1.390495 |
C16 | H34 | 1.090475 |
C16 | H35 | 1.087521 |
C16 | H36 | 1.086482 |
C17 | C21 | 1.382849 |
C17 | H37 | 1.083388 |
C18 | C23 | 1.387038 |
C18 | H38 | 1.081908 |
C19 | C24 | 1.383901 |
C19 | H39 | 1.081641 |
C20 | C22 | 1.382969 |
C20 | H40 | 1.081570 |
C21 | C22 | 1.387240 |
C21 | H41 | 1.081866 |
C22 | H42 | 1.081716 |
C23 | C25 | 1.385805 |
C23 | H43 | 1.082293 |
C24 | C25 | 1.388615 |
C24 | H44 | 1.082340 |
C25 | H45 | 1.082122 |
C27 | H48 | 1.092912 |
C27 | H47 | 1.092410 |
C27 | H46 | 1.086973 |
C28 | H50 | 1.090037 |
C28 | H49 | 1.089714 |
C28 | H51 | 1.086304 |
Value | Units | |
---|---|---|
Total Energy | -1279.27191128 | Eh |
Nuclear Repulsion | 2749.69887677 | Eh |
Electronic Energy | -4028.97078805 | Eh |
One Electron Energy | -7208.94138378 | Eh |
Two Electron Energy | 3179.97059573 | Eh |
Potential Energy | -2553.20193499 | Eh |
Kinetic Energy | 1273.93002371 | Eh |
Virial Ratio | 2.00419323 | |
Dispersion correction | -0.031201739 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -3.54936 | 3.84518 | 0.29581 |
y | 2.80994 | -2.45116 | 0.35878 |
z | -1.65173 | 1.68132 | 0.02959 |
μ [Debye] | 1.18434 |
Total Energy | -1279.27191128 | Eh |
Nuclear Repulsion | 2749.69887677 | Eh |
Dispersion correction | -0.031201739 | Eh |