GENERAL INFO

Title: clomazone_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369731
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H14ClNO2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C12 1.734689
O2 N4 1.394059
O2 C6 1.418653
O3 C7 1.206651
N4 C10 1.427758
N4 C7 1.359662
C5 C6 1.525660
C5 C9 1.518954
C5 C7 1.525592
C5 C8 1.530636
C6 H17 1.098533
C6 H18 1.090074
C8 H21 1.089696
C8 H19 1.090824
C8 H20 1.091305
C9 H22 1.090531
C9 H24 1.091153
C9 H23 1.089059
C10 H25 1.092584
C10 C11 1.508897
C10 H26 1.094480
C11 C12 1.391667
C11 C13 1.389388
C12 C14 1.385135
C13 H27 1.081498
C13 C15 1.385515
C14 C16 1.384876
C14 H28 1.081300
C15 H29 1.081696
C15 C16 1.385719
C16 H30 1.081612

Total SCF energy

Value Units
Total Energy -1131.14294300 Eh
Nuclear Repulsion 1212.98811155 Eh
Electronic Energy -2344.13105455 Eh
One Electron Energy -3955.94028350 Eh
Two Electron Energy 1611.80922895 Eh
Potential Energy -2258.73966599 Eh
Kinetic Energy 1127.59672299 Eh
Virial Ratio 2.00314494
Dispersion correction -0.013740667 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.59470 22.07585 -0.51885
y 7.57989 -6.33336 1.24653
z -6.81207 6.95868 0.14660
μ [Debye] 3.45211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1131.142943 Eh
Final Single Point Energy -1131.15668367
Nuclear Repulsion 1212.98811155 Eh
Dispersion correction -0.013740667 Eh

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