GENERAL INFO

Title: bromacil_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402946
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 1.867775
O2 C9 1.217055
O3 C10 1.215393
N4 C9 1.400443
N4 C10 1.374403
N4 C6 1.486316
N5 C12 1.357280
N5 H24 1.011253
N5 C10 1.371263
C6 H15 1.087013
C6 C7 1.529009
C6 C8 1.522315
C7 C11 1.520719
C7 H17 1.093328
C7 H16 1.092727
C8 H20 1.085214
C8 H18 1.090246
C8 H19 1.090734
C9 C13 1.444644
C11 H21 1.090797
C11 H22 1.089855
C11 H23 1.089644
C12 C13 1.351036
C12 C14 1.486885
C14 H26 1.089539
C14 H27 1.087828
C14 H25 1.089525

Solvation input

CPCM Dielectric -0.03259065Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Br 3.0600
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -3185.07912899 Eh
Nuclear Repulsion 1288.19480666 Eh
Electronic Energy -4473.27393566 Eh
One Electron Energy -6974.33837195 Eh
Two Electron Energy 2501.06443629 Eh
Potential Energy -6363.87998058 Eh
Kinetic Energy 3178.80085158 Eh
Virial Ratio 2.00197505
Dispersion correction -0.012623643 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -49.05532 49.66333 0.60800
y -8.22310 6.00549 -2.21762
z -2.62866 2.42399 -0.20467
μ [Debye] 5.86785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.07912899 Eh
Final Single Point Energy -3185.09175264
CPCM Dielectric -0.03259065 Eh
Nuclear Repulsion 1288.19480666 Eh
Dispersion correction -0.012623643 Eh

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