GENERAL INFO

Title: SP_A21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484565
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H10F2NO2
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N25 1.473145
C1 C6 1.385192
C1 C2 1.386197
C2 C3 1.384489
C2 F29 1.326043
C3 C4 1.389409
C3 H7 1.083214
C4 C9 1.528389
C4 C5 1.391518
C5 H8 1.083560
C5 C6 1.383304
C6 F28 1.327662
C9 H10 1.087642
C9 H11 1.093101
C9 C24 1.476199
H12 C24 1.089209
C13 C15 1.426988
C13 C24 1.382425
C13 C14 1.426962
C14 H17 1.084770
C14 C16 1.373088
C15 H19 1.082506
C15 C18 1.369991
C16 C20 1.397071
C16 H21 1.082691
C18 C20 1.402728
C18 H22 1.082831
C20 H23 1.085261
N25 O26 1.208148
N25 O27 1.209692

Total SCF energy

Value Units
Total Energy -944.58334910602025 Eh
Nuclear Repulsion 1331.09048332240945 Eh
Electronic Energy -2275.67383451089381 Eh
One Electron Energy -3912.24224202945970 Eh
Two Electron Energy 1636.56840751856589 Eh
Potential Energy -1885.48335098843381 Eh
Kinetic Energy 940.90000188241368 Eh
Virial Ratio 2.00391470636225

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 5.074750711 -3.642393626 1.432357085
y 30.135982804 -23.163294918 6.972687886
z 1.657806490 -1.411644049 0.246162440
μ [Debye] 18.104065611

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -944.58334911 Eh
Dispersion correction -0.0690137 Eh
Final Single Point Energy -944.65236281 Eh
Nuclear Repulsion 1331.09048332 Eh

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