GENERAL INFO

Title: flurochloridone_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358120
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 1.081596
C2 C9 1.387083
C2 C3 1.388916
C3 C4 1.497600
C3 C5 1.389181
C4 F10 1.338733
C4 F11 1.341091
C4 F12 1.335760
C5 C6 1.385954
C5 H14 1.083201
C6 N22 1.413940
C6 C7 1.387666
C7 C9 1.385364
C7 H8 1.082565
C9 H13 1.081646
H15 C16 1.087517
C16 Cl17 1.804851
C16 C18 1.520735
C16 C23 1.521051
C18 H26 1.094787
C18 C25 1.509506
C18 C19 1.528756
C19 N22 1.453414
C19 H21 1.088851
C19 H20 1.094822
N22 C23 1.348921
C23 O24 1.212161
C25 H27 1.087195
C25 H29 1.088470
C25 Cl28 1.798543

Solvation input

CPCM Dielectric -0.02995938Eh

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 -1813.39836982 Eh
Nuclear Repulsion 1713.80107646 Eh
Electronic Energy -3527.19944628 Eh
One Electron Energy -5902.84660871 Eh
Two Electron Energy 2375.64716242 Eh
Potential Energy -3622.02643880 Eh
Kinetic Energy 1808.62806897 Eh
Virial Ratio 2.00263752
Dispersion correction -0.014518175 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.12223 10.09937 -1.02286
y 6.57105 -6.81790 -0.24684
z -11.90380 9.82065 -2.08315
μ [Debye] 5.93209

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.39836982 Eh
Final Single Point Energy -1813.412888
CPCM Dielectric -0.02995938 Eh
Nuclear Repulsion 1713.80107646 Eh
Dispersion correction -0.014518175 Eh

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