Title: | Mexacarbate_0b |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285245 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian: Haack, Alexander |
Formula: | C12H19N2O2 |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | N2 | 1.461041 |
C1 | H18 | 1.088407 |
C1 | H19 | 1.086202 |
C1 | H17 | 1.085675 |
N2 | C3 | 1.302871 |
N2 | H20 | 1.007747 |
C3 | O4 | 1.296656 |
C3 | O5 | 1.293173 |
O4 | H35 | 0.972710 |
O5 | C6 | 1.430436 |
C6 | C7 | 1.377328 |
C6 | C16 | 1.376893 |
C7 | C8 | 1.389708 |
C7 | H21 | 1.083074 |
C8 | C9 | 1.501932 |
C8 | C10 | 1.412563 |
C9 | H23 | 1.090520 |
C9 | H24 | 1.089392 |
C9 | H22 | 1.088243 |
C10 | C14 | 1.413553 |
C10 | N11 | 1.390004 |
N11 | C12 | 1.445824 |
N11 | C13 | 1.444560 |
C12 | H27 | 1.095003 |
C12 | H26 | 1.094019 |
C12 | H25 | 1.087850 |
C13 | H30 | 1.095448 |
C13 | H29 | 1.093688 |
C13 | H28 | 1.088232 |
C14 | C15 | 1.501438 |
C14 | C16 | 1.388671 |
C15 | H33 | 1.090485 |
C15 | H31 | 1.089489 |
C15 | H32 | 1.088360 |
C16 | H34 | 1.082927 |
Value | Units | |
---|---|---|
Total Energy | -728.50988700 | Eh |
Nuclear Repulsion | 1137.27429106 | Eh |
Electronic Energy | -1865.78417806 | Eh |
One Electron Energy | -3229.21740488 | Eh |
Two Electron Energy | 1363.43322682 | Eh |
Potential Energy | -1453.21652961 | Eh |
Kinetic Energy | 724.70664261 | Eh |
Virial Ratio | 2.00524798 | |
Dispersion correction | -0.014996681 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 13.10031 | -16.16473 | -3.06442 |
y | 0.22286 | -0.27804 | -0.05518 |
z | -1.31469 | 1.69543 | 0.38074 |
μ [Debye] | 7.85028 |
Total Energy | -728.509887 | Eh |
Nuclear Repulsion | 1137.27429106 | Eh |
Zero point vibrational energy | 0.30324983 | Eh |
Dispersion correction | -0.014996681 | Eh |