Title: | carbendazim_CONF5_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251783 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C9H9N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C14 | 1.421843 |
O1 | C13 | 1.328721 |
O2 | C13 | 1.207019 |
N3 | C6 | 1.376653 |
N3 | C8 | 1.356581 |
N3 | H15 | 1.006727 |
N4 | C7 | 1.375311 |
N4 | C8 | 1.296016 |
N5 | C8 | 1.378296 |
N5 | C13 | 1.362402 |
N5 | H23 | 1.008275 |
C6 | C7 | 1.404668 |
C6 | C9 | 1.385371 |
C7 | C10 | 1.390616 |
C9 | C11 | 1.385055 |
C9 | H16 | 1.082025 |
C10 | C12 | 1.383642 |
C10 | H17 | 1.081423 |
C11 | C12 | 1.398634 |
C11 | H18 | 1.081659 |
C12 | H19 | 1.081841 |
C14 | H20 | 1.089866 |
C14 | H21 | 1.089864 |
C14 | H22 | 1.086092 |
Value | Units | |
---|---|---|
Total Energy | -663.18890692 | Eh |
Nuclear Repulsion | 845.48146293 | Eh |
Electronic Energy | -1508.67036985 | Eh |
One Electron Energy | -2578.37026267 | Eh |
Two Electron Energy | 1069.69989282 | Eh |
Potential Energy | -1323.70532513 | Eh |
Kinetic Energy | 660.51641821 | Eh |
Virial Ratio | 2.00404606 | |
Dispersion correction | -0.007117356 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -2.21455 | 0.88250 | -1.33205 |
y | -2.35906 | 2.02847 | -0.33059 |
z | 0.00521 | -0.00470 | 0.00051 |
μ [Debye] | 3.48852 |
Total Energy | -663.18890692 | Eh |
Nuclear Repulsion | 845.48146293 | Eh |
Dispersion correction | -0.007117356 | Eh |