GENERAL INFO

Title: S_28_P_1_28_F_P_1_28_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487515
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F4N2S
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.348523
N2 F3 1.371733
N2 S4 1.849587
S4 N7 1.687134
S4 F5 1.686995
S4 F6 1.677651
N7 C8 1.391865
N7 C11 1.390787
C8 H12 1.072294
C8 C9 1.354583
C9 C10 1.423566
C9 H13 1.077477
C10 C11 1.354901
C10 H14 1.077617
C11 H15 1.072153

Total SCF energy

Value Units
Total Energy -1060.00069160 Eh
Nuclear Repulsion 824.33361259 Eh
Electronic Energy -1884.33430419 Eh
One Electron Energy -3103.01411408 Eh
Two Electron Energy 1218.67980989 Eh
Potential Energy -2118.24316575 Eh
Kinetic Energy 1058.24247416 Eh
Virial Ratio 2.00166145
MP2 Energy -1061.19855544 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.47545 -13.66837 0.80708
y 2.04888 -1.91889 0.12998
z 3.00031 -3.01363 -0.01333
μ [Debye] 2.07814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1060.0006916 Eh
Dispersion correction -0.01111816 Eh
Final Single Point Energy -1061.20967361 Eh
Nuclear Repulsion 824.33361259 Eh
MP2 Energy -1061.19855544 Eh

Report data Creative Commons License
This HTML file Creative Commons License