Title: | acetochlor_CONF36_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266104 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H20ClNO2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C16 | 1.786247 |
O2 | C17 | 1.414191 |
O2 | C9 | 1.387073 |
O3 | C14 | 1.209890 |
N4 | C9 | 1.454925 |
N4 | C5 | 1.426610 |
N4 | C14 | 1.366701 |
C5 | C7 | 1.400065 |
C5 | C6 | 1.399634 |
C6 | C8 | 1.508534 |
C6 | C10 | 1.392257 |
C7 | C13 | 1.501273 |
C7 | C11 | 1.389138 |
C8 | C15 | 1.523282 |
C8 | H20 | 1.095665 |
C8 | H19 | 1.089178 |
C9 | H21 | 1.094202 |
C9 | H22 | 1.089921 |
C10 | C12 | 1.382463 |
C10 | H23 | 1.081547 |
C11 | C12 | 1.384172 |
C11 | H24 | 1.082852 |
C12 | H25 | 1.082142 |
C13 | H27 | 1.091099 |
C13 | H26 | 1.089387 |
C13 | H28 | 1.088876 |
C14 | C16 | 1.521811 |
C15 | H30 | 1.089744 |
C15 | H29 | 1.089595 |
C15 | H31 | 1.089573 |
C16 | H33 | 1.086892 |
C16 | H32 | 1.086705 |
C17 | C18 | 1.511828 |
C17 | H34 | 1.096888 |
C17 | H35 | 1.095636 |
C18 | H36 | 1.090462 |
C18 | H38 | 1.089804 |
C18 | H37 | 1.089613 |
Value | Units | |
---|---|---|
Total Energy | -1211.02775293 | Eh |
Nuclear Repulsion | 1560.94891344 | Eh |
Electronic Energy | -2771.97666637 | Eh |
One Electron Energy | -4757.30402774 | Eh |
Two Electron Energy | 1985.32736137 | Eh |
Potential Energy | -2418.01366688 | Eh |
Kinetic Energy | 1206.98591395 | Eh |
Virial Ratio | 2.00334870 | |
Dispersion correction | -0.021619941 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -8.04905 | 8.57617 | 0.52713 |
y | 7.48223 | -7.00375 | 0.47848 |
z | 12.55803 | -11.84287 | 0.71516 |
μ [Debye] | 2.56489 |
Total Energy | -1211.02775293 | Eh |
Nuclear Repulsion | 1560.94891344 | Eh |
Dispersion correction | -0.021619941 | Eh |