GENERAL INFO

Title: flurochloridone_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358110
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H10Cl2F3NO
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
H1 C2 1.081514
C2 C9 1.385047
C2 C3 1.389311
C3 C4 1.497829
C3 C5 1.387223
C4 F10 1.337295
C4 F11 1.341568
C4 F12 1.337497
C5 H14 1.077983
C5 C6 1.393732
C6 N22 1.400634
C6 C7 1.393386
C7 C9 1.384697
C7 H8 1.081873
C9 H13 1.081358
H15 C16 1.093313
C16 C18 1.522798
C16 C23 1.517026
C16 Cl17 1.773090
C18 H26 1.090641
C18 C19 1.531571
C18 C25 1.511893
C19 N22 1.461178
C19 H21 1.091025
C19 H20 1.090541
N22 C23 1.353863
C23 O24 1.213592
C25 H27 1.087643
C25 H29 1.088203
C25 Cl28 1.798400

Solvation input

CPCM Dielectric -0.04125885Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
F 1.7300
Cl 2.3800
N 1.8900
O 1.5200

Total SCF energy

Value Units
Total Energy -1813.38989297 Eh
Nuclear Repulsion 1773.77204476 Eh
Electronic Energy -3587.16193773 Eh
One Electron Energy -6024.00707287 Eh
Two Electron Energy 2436.84513513 Eh
Potential Energy -3622.03260349 Eh
Kinetic Energy 1808.64271052 Eh
Virial Ratio 2.00262472
Dispersion correction -0.014715817 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.12865 10.25617 -1.87248
y 13.23341 -11.04999 2.18342
z -17.37846 13.40565 -3.97281
μ [Debye] 12.46692

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.38989297 Eh
Final Single Point Energy -1813.40460879
CPCM Dielectric -0.04125885 Eh
Nuclear Repulsion 1773.77204476 Eh
Dispersion correction -0.014715817 Eh

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