GENERAL INFO

Title: C_24_P_1_24_F_P_1_24_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486974
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H12F2N2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C8 1.394334
N1 C2 1.396400
N1 H18 1.005970
C2 C3 1.394333
C2 C7 1.393564
C3 H19 1.083520
C3 C4 1.383340
C4 H20 1.082069
C4 C5 1.386905
C5 C6 1.385460
C5 H21 1.081384
C6 C7 1.386292
C6 H22 1.082247
C7 H23 1.079530
C8 F9 1.371953
C8 F10 1.372600
C8 N11 1.393858
N11 H24 1.005858
N11 C12 1.395664
C12 C17 1.394093
C12 C13 1.393173
C13 H25 1.079580
C13 C14 1.386177
C14 C15 1.385552
C14 H26 1.082172
C15 H27 1.081310
C15 C16 1.386796
C16 C17 1.383296
C16 H28 1.082031
C17 H29 1.083504

Total SCF energy

Value Units
Total Energy -810.12559544 Eh
Nuclear Repulsion 1202.78344680 Eh
Electronic Energy -2012.90904224 Eh
One Electron Energy -3495.05391305 Eh
Two Electron Energy 1482.14487081 Eh
Potential Energy -1614.47890329 Eh
Kinetic Energy 804.35330785 Eh
Virial Ratio 2.00717631

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.07460 0.07346 -0.00115
y -0.89011 0.86352 -0.02659
z -15.68052 15.22485 -0.45567
μ [Debye] 1.16019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.12559544 Eh
Dispersion correction -0.02037039 Eh
Final Single Point Energy -810.08590666 Eh
Nuclear Repulsion 1202.7834468 Eh

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