Title: | acetochlor_CONF116_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266144 |
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 | 1.765925 |
O2 | C17 | 1.414476 |
O2 | C9 | 1.387299 |
O3 | C14 | 1.204491 |
N4 | C9 | 1.453864 |
N4 | C5 | 1.426411 |
N4 | C14 | 1.371371 |
C5 | C6 | 1.400389 |
C5 | C7 | 1.398286 |
C6 | C8 | 1.509142 |
C6 | C10 | 1.390850 |
C7 | C13 | 1.501855 |
C7 | C11 | 1.389703 |
C8 | C15 | 1.520417 |
C8 | H19 | 1.093482 |
C8 | H20 | 1.091465 |
C9 | H22 | 1.094209 |
C9 | H21 | 1.090467 |
C10 | C12 | 1.384776 |
C10 | H23 | 1.081176 |
C11 | C12 | 1.382806 |
C11 | H24 | 1.082772 |
C12 | H25 | 1.082071 |
C13 | H27 | 1.091530 |
C13 | H28 | 1.090995 |
C13 | H26 | 1.088802 |
C14 | C16 | 1.527925 |
C15 | H29 | 1.090639 |
C15 | H30 | 1.090307 |
C15 | H31 | 1.089424 |
C16 | H32 | 1.090288 |
C16 | H33 | 1.089961 |
C17 | C18 | 1.511754 |
C17 | H35 | 1.097151 |
C17 | H34 | 1.095937 |
C18 | H37 | 1.090580 |
C18 | H38 | 1.089870 |
C18 | H36 | 1.089672 |
Value | Units | |
---|---|---|
Total Energy | -1211.02759509 | Eh |
Nuclear Repulsion | 1539.34495350 | Eh |
Electronic Energy | -2750.37254858 | Eh |
One Electron Energy | -4713.94035428 | Eh |
Two Electron Energy | 1963.56780570 | Eh |
Potential Energy | -2418.01554562 | Eh |
Kinetic Energy | 1206.98795054 | Eh |
Virial Ratio | 2.00334688 | |
Dispersion correction | -0.020649966 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -9.51179 | 10.12602 | 0.61423 |
y | 19.29826 | -17.99170 | 1.30656 |
z | 5.73041 | -5.21551 | 0.51490 |
μ [Debye] | 3.89608 |
Total Energy | -1211.02759509 | Eh |
Nuclear Repulsion | 1539.3449535 | Eh |
Dispersion correction | -0.020649966 | Eh |