GENERAL INFO

Title: S_13_P_1_13_F_P_1_13_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487323
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6F2N2S
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
N1 H8 1.008742
N1 H7 1.008704
N1 S2 1.686081
S2 F3 1.702748
S2 F4 1.734067
S2 N5 1.675676
N5 H9 1.009081
N5 C6 1.453611
C6 H10 1.088530
C6 H12 1.092349
C6 H11 1.085244

Total SCF energy

Value Units
Total Energy -748.02897412 Eh
Nuclear Repulsion 373.97317743 Eh
Electronic Energy -1122.00215155 Eh
One Electron Energy -1776.65428792 Eh
Two Electron Energy 654.65213637 Eh
Potential Energy -1494.91289786 Eh
Kinetic Energy 746.88392374 Eh
Virial Ratio 2.00153310
MP2 Energy -748.72960167 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.37745 -5.34040 0.03706
y -5.10398 4.29797 -0.80601
z -1.78927 1.56458 -0.22469
μ [Debye] 2.12891

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -748.02897412 Eh
Dispersion correction -0.00636304 Eh
Final Single Point Energy -748.7359647 Eh
Nuclear Repulsion 373.97317743 Eh
MP2 Energy -748.72960167 Eh

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