GENERAL INFO

Title: bromacil_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402944
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 1.867850
O2 C9 1.215240
O3 C10 1.217913
N4 C9 1.394355
N4 C10 1.378514
N4 C6 1.483123
N5 C12 1.359584
N5 H24 1.010960
N5 C10 1.367358
C6 H15 1.086806
C6 C8 1.521201
C6 C7 1.527610
C7 H16 1.092730
C7 H17 1.089822
C7 C11 1.521225
C8 H18 1.087302
C8 H20 1.090375
C8 H19 1.090573
C9 C13 1.447880
C11 H21 1.091876
C11 H22 1.090130
C11 H23 1.091932
C12 C13 1.350156
C12 C14 1.486828
C14 H25 1.089328
C14 H27 1.087782
C14 H26 1.089528

Solvation input

CPCM Dielectric -0.03197833Eh

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 -3185.08222886 Eh
Nuclear Repulsion 1297.06182766 Eh
Electronic Energy -4482.14405653 Eh
One Electron Energy -6992.10920619 Eh
Two Electron Energy 2509.96514966 Eh
Potential Energy -6363.88719453 Eh
Kinetic Energy 3178.80496566 Eh
Virial Ratio 2.00197472
Dispersion correction -0.012738666 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.30767 44.11879 0.81112
y -7.66712 5.50702 -2.16010
z 1.35987 -1.14796 0.21191
μ [Debye] 5.88956

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08222886 Eh
Final Single Point Energy -3185.09496753
CPCM Dielectric -0.03197833 Eh
Nuclear Repulsion 1297.06182766 Eh
Dispersion correction -0.012738666 Eh

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