GENERAL INFO

Title: bromacil_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402956
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H13BrN2O2
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
Br1 C13 1.864611
O2 C9 1.206149
O3 C10 1.207797
N4 C9 1.406166
N4 C10 1.375720
N4 C6 1.480572
N5 C12 1.362952
N5 H24 1.007317
N5 C10 1.380580
C6 H15 1.088158
C6 C7 1.529445
C6 C8 1.523972
C7 H16 1.089978
C7 C11 1.523064
C7 H17 1.093284
C8 H18 1.086897
C8 H19 1.090325
C8 H20 1.089724
C9 C13 1.457969
C11 H22 1.091461
C11 H23 1.089686
C11 H21 1.090042
C12 C13 1.346571
C12 C14 1.492573
C14 H26 1.089105
C14 H25 1.089590
C14 H27 1.088894

Total SCF energy

Value Units
Total Energy -3185.06642835 Eh
Nuclear Repulsion 1275.14098018 Eh
Electronic Energy -4460.20740853 Eh
One Electron Energy -6948.03412996 Eh
Two Electron Energy 2487.82672143 Eh
Potential Energy -6363.90297154 Eh
Kinetic Energy 3178.83654318 Eh
Virial Ratio 2.00195980
Dispersion correction -0.011951335 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -50.60134 51.01626 0.41492
y -5.41063 3.94136 -1.46927
z -1.97816 1.93244 -0.04572
μ [Debye] 3.88238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.06642835 Eh
Final Single Point Energy -3185.07837969
Nuclear Repulsion 1275.14098018 Eh
Dispersion correction -0.011951335 Eh

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