Title: | chlorotoluron_CONF3_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/245331 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H13ClN2O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C9 | 1.732529 |
O2 | C11 | 1.212530 |
N3 | C5 | 1.400156 |
N3 | C11 | 1.390541 |
N3 | H17 | 1.008002 |
N4 | C14 | 1.446305 |
N4 | C13 | 1.445033 |
N4 | C11 | 1.365402 |
C5 | C8 | 1.392265 |
C5 | C7 | 1.391740 |
C6 | C12 | 1.497135 |
C6 | C9 | 1.391835 |
C6 | C10 | 1.390988 |
C7 | C9 | 1.384074 |
C7 | H15 | 1.080670 |
C8 | C10 | 1.383085 |
C8 | H16 | 1.082824 |
C10 | H18 | 1.082987 |
C12 | H19 | 1.090755 |
C12 | H21 | 1.090662 |
C12 | H20 | 1.088729 |
C13 | H22 | 1.093543 |
C13 | H23 | 1.089860 |
C13 | H24 | 1.085644 |
C14 | H25 | 1.093192 |
C14 | H27 | 1.092394 |
C14 | H26 | 1.085590 |
Value | Units | |
---|---|---|
Total Energy | -1033.90602351 | Eh |
Nuclear Repulsion | 992.82442093 | Eh |
Electronic Energy | -2026.73044444 | Eh |
One Electron Energy | -3384.73575182 | Eh |
Two Electron Energy | 1358.00530738 | Eh |
Potential Energy | -2064.64203707 | Eh |
Kinetic Energy | 1030.73601356 | Eh |
Virial Ratio | 2.00307548 | |
Dispersion correction | -0.011631243 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.86257 | 6.57236 | 0.70979 |
y | -1.40900 | 1.44126 | 0.03225 |
z | -8.46149 | 7.37970 | -1.08179 |
μ [Debye] | 3.28975 |
Total Energy | -1033.90602351 | Eh |
Nuclear Repulsion | 992.82442093 | Eh |
Dispersion correction | -0.011631243 | Eh |