Title: | orthosulfamuron_CONF437_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/224489 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H20N6O6S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | N10 | 1.678182 |
S1 | N8 | 1.641641 |
S1 | O3 | 1.444065 |
S1 | O2 | 1.435158 |
O4 | C16 | 1.220863 |
O5 | C23 | 1.207201 |
O6 | C28 | 1.418677 |
O6 | C25 | 1.320639 |
O7 | C29 | 1.421600 |
O7 | C26 | 1.318954 |
N8 | C14 | 1.403857 |
N8 | H30 | 1.017761 |
N9 | C21 | 1.447122 |
N9 | C22 | 1.444819 |
N9 | C16 | 1.354093 |
N10 | C23 | 1.362951 |
N10 | H35 | 1.024293 |
N11 | C23 | 1.390447 |
N11 | C24 | 1.375517 |
N11 | H49 | 1.008590 |
N12 | C25 | 1.324832 |
N12 | C24 | 1.321783 |
N13 | C26 | 1.329011 |
N13 | C24 | 1.323092 |
C14 | C15 | 1.402137 |
C14 | C17 | 1.392066 |
C15 | C16 | 1.497006 |
C15 | C18 | 1.391382 |
C17 | C19 | 1.384029 |
C17 | H31 | 1.080024 |
C18 | C20 | 1.383694 |
C18 | H32 | 1.082848 |
C19 | C20 | 1.386181 |
C19 | H33 | 1.081970 |
C20 | H34 | 1.081411 |
C21 | H38 | 1.093113 |
C21 | H36 | 1.090058 |
C21 | H37 | 1.085635 |
C22 | H39 | 1.092452 |
C22 | H40 | 1.092408 |
C22 | H41 | 1.084888 |
C25 | C27 | 1.390574 |
C26 | C27 | 1.385132 |
C27 | H42 | 1.078989 |
C28 | H44 | 1.090375 |
C28 | H45 | 1.090259 |
C28 | H43 | 1.086671 |
C29 | H46 | 1.090785 |
C29 | H48 | 1.090648 |
C29 | H47 | 1.086174 |
Value | Units | |
---|---|---|
Total Energy | -1799.99577307 | Eh |
Nuclear Repulsion | 3206.75137096 | Eh |
Electronic Energy | -5006.74714403 | Eh |
One Electron Energy | -8841.46754070 | Eh |
Two Electron Energy | 3834.72039667 | Eh |
Potential Energy | -3593.43700284 | Eh |
Kinetic Energy | 1793.44122978 | Eh |
Virial Ratio | 2.00365473 | |
Dispersion correction | -0.028826743 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -3.79673 | 1.42893 | -2.36780 |
y | -6.19956 | 4.65664 | -1.54292 |
z | -18.22373 | 16.22417 | -1.99956 |
μ [Debye] | 8.79965 |
Total Energy | -1799.99577307 | Eh |
Nuclear Repulsion | 3206.75137096 | Eh |
Dispersion correction | -0.028826743 | Eh |