GENERAL INFO

Title: S_31_P_1_31_F_P_1_31_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487562
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F4N2S
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 1.345995
N2 F3 1.369988
N2 S4 1.850420
S4 N7 1.676306
S4 F5 1.689908
S4 F6 1.694020
N7 C12 1.410249
N7 C8 1.407887
C8 H13 1.076459
C8 C9 1.327286
C9 C10 1.495083
C9 H14 1.081657
C10 H15 1.096131
C10 H16 1.096605
C10 C11 1.495066
C11 C12 1.326466
C11 H17 1.081591
C12 H18 1.076751

Total SCF energy

Value Units
Total Energy -1099.11171070 Eh
Nuclear Repulsion 931.36643431 Eh
Electronic Energy -2030.47814501 Eh
One Electron Energy -3369.10301932 Eh
Two Electron Energy 1338.62487431 Eh
Potential Energy -2193.12601051 Eh
Kinetic Energy 1094.01429981 Eh
Virial Ratio 2.00465936

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.56582 20.56420 -1.00162
y -2.30552 2.12229 -0.18322
z -3.45344 3.24366 -0.20978
μ [Debye] 2.64251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1099.1117107 Eh
Dispersion correction -0.01098988 Eh
Final Single Point Energy -1099.0721592 Eh
Nuclear Repulsion 931.36643431 Eh

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