GENERAL INFO

Title: flurochloridone_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358117
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 1.082392
C2 C9 1.383189
C2 C3 1.389187
C3 C5 1.385413
C3 C4 1.497854
C4 F11 1.340478
C4 F10 1.335520
C4 F12 1.340234
C5 C6 1.396382
C5 H14 1.080172
C6 C7 1.395304
C6 N22 1.402927
C7 C9 1.385824
C7 H8 1.077485
C9 H13 1.081701
H15 C16 1.087245
C16 Cl17 1.800108
C16 C23 1.520085
C16 C18 1.515115
C18 H26 1.094744
C18 C19 1.525498
C18 C25 1.507671
C19 H21 1.089055
C19 H20 1.094169
C19 N22 1.458117
N22 C23 1.362823
C23 O24 1.210222
C25 H29 1.087634
C25 H27 1.088373
C25 Cl28 1.793679

Solvation input

CPCM Dielectric -0.02747663Eh

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 -1813.40081798 Eh
Nuclear Repulsion 1709.17289075 Eh
Electronic Energy -3522.57370873 Eh
One Electron Energy -5893.14504417 Eh
Two Electron Energy 2370.57133544 Eh
Potential Energy -3622.02050040 Eh
Kinetic Energy 1808.61968242 Eh
Virial Ratio 2.00264353
Dispersion correction -0.013898802 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.89811 5.26789 0.36978
y 4.74677 -6.08067 -1.33390
z -7.41518 6.35737 -1.05781
μ [Debye] 4.42813

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.40081798 Eh
Final Single Point Energy -1813.41471678
CPCM Dielectric -0.02747663 Eh
Nuclear Repulsion 1709.17289075 Eh
Dispersion correction -0.013898802 Eh

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