GENERAL INFO

Title: bromacil_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402952
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 1.867713
O2 C9 1.213254
O3 C10 1.215362
N4 C9 1.394418
N4 C10 1.378845
N4 C6 1.482902
N5 C12 1.359551
N5 H24 1.010706
N5 C10 1.368964
C6 H15 1.087320
C6 C8 1.521780
C6 C7 1.527917
C7 H16 1.093389
C7 H17 1.089871
C7 C11 1.520515
C8 H18 1.087507
C8 H20 1.090859
C8 H19 1.090896
C9 C13 1.450005
C11 H21 1.091398
C11 H22 1.090660
C11 H23 1.091829
C12 C13 1.350006
C12 C14 1.488190
C14 H25 1.089775
C14 H27 1.088485
C14 H26 1.089957

Solvation input

CPCM Dielectric -0.02589907Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Br 3.0600
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -3185.08847029 Eh
Nuclear Repulsion 1296.37968169 Eh
Electronic Energy -4481.46815198 Eh
One Electron Energy -6990.71880093 Eh
Two Electron Energy 2509.25064895 Eh
Potential Energy -6363.89490052 Eh
Kinetic Energy 3178.80643023 Eh
Virial Ratio 2.00197623
Dispersion correction -0.012703000 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.26849 44.02755 0.75906
y -7.60859 5.56139 -2.04720
z 1.07385 -0.89903 0.17482
μ [Debye] 5.56750

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08847029 Eh
Final Single Point Energy -3185.10117329
CPCM Dielectric -0.02589907 Eh
Nuclear Repulsion 1296.37968169 Eh
Dispersion correction -0.012703000 Eh

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