GENERAL INFO

Title: S_15_P_1_15_F_P_1_15_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487346
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10F2N2S
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
C1 H11 1.093119
C1 H10 1.088645
C1 H9 1.084568
C1 N2 1.454069
N2 H12 1.008935
N2 S3 1.681367
S3 F5 1.733147
S3 F4 1.723415
S3 N6 1.686353
N6 C7 1.446231
N6 C8 1.450341
C7 H14 1.086714
C7 H13 1.093491
C7 H15 1.090715
C8 H17 1.090135
C8 H18 1.095925
C8 H16 1.087988

Total SCF energy

Value Units
Total Energy -826.34807572 Eh
Nuclear Repulsion 567.06289393 Eh
Electronic Energy -1393.41096964 Eh
One Electron Energy -2266.40736731 Eh
Two Electron Energy 872.99639767 Eh
Potential Energy -1649.10794034 Eh
Kinetic Energy 822.75986462 Eh
Virial Ratio 2.00436119

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.64712 -3.66783 -0.02071
y -5.22529 4.80478 -0.42051
z 4.21135 -3.93037 0.28099
μ [Debye] 1.28659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -826.34807572 Eh
Dispersion correction -0.009305 Eh
Final Single Point Energy -826.31197223 Eh
Nuclear Repulsion 567.06289393 Eh

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