GENERAL INFO

Title: C_28_P_1_28_O_P_1_28_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487025
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H4F2N2O
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
F1 N2 1.379628
N2 F3 1.351269
N2 C4 1.464321
C4 N5 1.373001
C4 O10 1.187420
N5 C6 1.386142
N5 C9 1.389728
C6 H11 1.075891
C6 C7 1.353297
C7 C8 1.430266
C7 H12 1.077313
C8 H13 1.077329
C8 C9 1.353182
C9 H14 1.075259

Total SCF energy

Value Units
Total Energy -576.02039384 Eh
Nuclear Repulsion 538.97343730 Eh
Electronic Energy -1114.99383114 Eh
One Electron Energy -1859.36864082 Eh
Two Electron Energy 744.37480968 Eh
Potential Energy -1148.56244692 Eh
Kinetic Energy 572.54205307 Eh
Virial Ratio 2.00607526

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.36533 -11.40872 0.95661
y -2.69896 2.90715 0.20819
z 0.91807 -0.68358 0.23450
μ [Debye] 2.55883

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -576.02039384 Eh
Dispersion correction -0.00742832 Eh
Final Single Point Energy -575.99839973 Eh
Nuclear Repulsion 538.9734373 Eh

Report data Creative Commons License
This HTML file Creative Commons License