GENERAL INFO

Title: flurochloridone_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358119
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 1.080836
C2 C9 1.386991
C2 C3 1.384535
C3 C5 1.390030
C3 C4 1.497064
C4 F10 1.334676
C4 F12 1.340436
C4 F11 1.340648
C5 C6 1.392502
C5 H14 1.081909
C6 C7 1.398520
C6 N22 1.402654
C7 C9 1.382770
C7 H8 1.077422
C9 H13 1.081708
H15 C16 1.087363
C16 C18 1.514758
C16 Cl17 1.800801
C16 C23 1.519878
C18 C19 1.525651
C18 H26 1.094719
C18 C25 1.507623
C19 H21 1.088992
C19 H20 1.094289
C19 N22 1.458795
N22 C23 1.362829
C23 O24 1.210253
C25 H29 1.087620
C25 H27 1.088531
C25 Cl28 1.794367

Solvation input

CPCM Dielectric -0.02733403Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
F 1.7300
Cl 2.3800
N 1.8900
O 1.6280

Total SCF energy

Value Units
Total Energy -1813.40083100 Eh
Nuclear Repulsion 1710.49482809 Eh
Electronic Energy -3523.89565910 Eh
One Electron Energy -5895.78909274 Eh
Two Electron Energy 2371.89343364 Eh
Potential Energy -3622.02065723 Eh
Kinetic Energy 1808.61982623 Eh
Virial Ratio 2.00264345
Dispersion correction -0.013919410 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.85166 5.24310 0.39144
y 4.22241 -5.60614 -1.38373
z -7.53528 6.65432 -0.88096
μ [Debye] 4.28655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.400831 Eh
Final Single Point Energy -1813.41475041
CPCM Dielectric -0.02733403 Eh
Nuclear Repulsion 1710.49482809 Eh
Dispersion correction -0.013919410 Eh

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