Title: | Carbofuran_0c |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285415 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian: Haack, Alexander |
Formula: | C12H16NO3 |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | N2 | 1.462339 |
C1 | H19 | 1.088628 |
C1 | H18 | 1.086228 |
C1 | H17 | 1.085534 |
N2 | C3 | 1.296335 |
N2 | H20 | 1.020513 |
C3 | O4 | 1.300951 |
C3 | O5 | 1.297139 |
O4 | H32 | 0.964910 |
O5 | C6 | 1.417874 |
C6 | C7 | 1.385652 |
C6 | C16 | 1.378395 |
C7 | C8 | 1.383037 |
C7 | H21 | 1.081630 |
C8 | C9 | 1.393774 |
C8 | H22 | 1.080898 |
C9 | C10 | 1.377826 |
C9 | H23 | 1.082144 |
C10 | C11 | 1.503168 |
C10 | C16 | 1.386931 |
C11 | C12 | 1.545202 |
C11 | H25 | 1.091938 |
C11 | H24 | 1.089069 |
C12 | C14 | 1.516703 |
C12 | C13 | 1.511799 |
C12 | O15 | 1.490130 |
C13 | H27 | 1.090455 |
C13 | H28 | 1.090037 |
C13 | H26 | 1.089850 |
C14 | H31 | 1.090809 |
C14 | H29 | 1.090059 |
C14 | H30 | 1.089276 |
O15 | C16 | 1.352417 |
Value | Units | |
---|---|---|
Total Energy | -747.19631324 | Eh |
Nuclear Repulsion | 1156.72745543 | Eh |
Electronic Energy | -1903.92376866 | Eh |
One Electron Energy | -3294.94095226 | Eh |
Two Electron Energy | 1391.01718359 | Eh |
Potential Energy | -1490.62024591 | Eh |
Kinetic Energy | 743.42393268 | Eh |
Virial Ratio | 2.00507433 | |
Dispersion correction | -0.013962319 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 7.44259 | -8.96663 | -1.52404 |
y | -11.60036 | 11.18372 | -0.41664 |
z | -2.47065 | 2.16931 | -0.30134 |
μ [Debye] | 4.08835 |
Total Energy | -747.19631324 | Eh |
Nuclear Repulsion | 1156.72745543 | Eh |
Zero point vibrational energy | 0.27130991 | Eh |
Dispersion correction | -0.013962319 | Eh |