Title: | cyclopyrimorate_CONF67_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293484 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H20ClN3O4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C27 | 1.721527 |
O2 | C13 | 1.385258 |
O2 | C23 | 1.337094 |
O3 | C21 | 1.404243 |
O3 | C22 | 1.403537 |
O4 | C24 | 1.362755 |
O4 | C25 | 1.346929 |
O5 | C24 | 1.202583 |
N6 | C20 | 1.454331 |
N6 | C19 | 1.452158 |
N6 | C24 | 1.345956 |
N7 | N8 | 1.319594 |
N7 | C23 | 1.301110 |
N8 | C27 | 1.301080 |
C9 | C11 | 1.504846 |
C9 | C10 | 1.495798 |
C9 | C12 | 1.487046 |
C9 | H28 | 1.085849 |
C10 | C11 | 1.494416 |
C10 | H29 | 1.082246 |
C10 | H30 | 1.081906 |
C11 | H31 | 1.082401 |
C11 | H32 | 1.081863 |
C12 | C13 | 1.390354 |
C12 | C14 | 1.389500 |
C13 | C15 | 1.387310 |
C14 | C16 | 1.385392 |
C14 | H33 | 1.081987 |
C15 | C18 | 1.498890 |
C15 | C17 | 1.390701 |
C16 | C17 | 1.384541 |
C16 | H34 | 1.081896 |
C17 | H35 | 1.082943 |
C18 | H36 | 1.091448 |
C18 | H38 | 1.090336 |
C18 | H37 | 1.088773 |
C19 | C21 | 1.519518 |
C19 | H39 | 1.095419 |
C19 | H40 | 1.087432 |
C20 | C22 | 1.521703 |
C20 | H42 | 1.095375 |
C20 | H41 | 1.086371 |
C21 | H44 | 1.099954 |
C21 | H43 | 1.090864 |
C22 | H46 | 1.100233 |
C22 | H45 | 1.090955 |
C23 | C25 | 1.414004 |
C25 | C26 | 1.368265 |
C26 | C27 | 1.401336 |
C26 | H47 | 1.076778 |
Value | Units | |
---|---|---|
Total Energy | -1661.47681776 | Eh |
Nuclear Repulsion | 2682.56841931 | Eh |
Electronic Energy | -4344.04523707 | Eh |
One Electron Energy | -7604.89694132 | Eh |
Two Electron Energy | 3260.85170425 | Eh |
Potential Energy | -3317.32041093 | Eh |
Kinetic Energy | 1655.84359317 | Eh |
Virial Ratio | 2.00340203 | |
Dispersion correction | -0.024310050 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 30.91966 | -29.30451 | 1.61516 |
y | -1.96160 | 2.77776 | 0.81616 |
z | -5.49643 | 4.84856 | -0.64787 |
μ [Debye] | 4.88567 |
Total Energy | -1661.47681776 | Eh |
Nuclear Repulsion | 2682.56841931 | Eh |
Dispersion correction | -0.024310050 | Eh |