GENERAL INFO

Title: S_29_P_1_29_F_1_P_1_29_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487523
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8FN2S
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 1

Bond distances

Atom1 Atom2 Distance
F1 S2 1.590316
S2 N8 1.609688
S2 N3 1.620340
N3 C4 1.408083
N3 C7 1.403190
C4 H13 1.078214
C4 C5 1.347909
C5 H14 1.077503
C5 C6 1.432172
C6 H15 1.077990
C6 C7 1.350244
C7 H16 1.076840
N8 C12 1.415297
N8 C9 1.404333
C9 C10 1.347405
C9 H17 1.075992
C10 C11 1.436667
C10 H18 1.077840
C11 C12 1.344440
C11 H19 1.077450
C12 H20 1.078287

Total SCF energy

Value Units
Total Energy -915.28270800 Eh
Nuclear Repulsion 812.92727442 Eh
Electronic Energy -1728.20998242 Eh
One Electron Energy -2850.32587507 Eh
Two Electron Energy 1122.11589264 Eh
Potential Energy -1826.15440039 Eh
Kinetic Energy 910.87169238 Eh
Virial Ratio 2.00484263

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.31043 -0.14260 0.16782
y 2.65634 -2.95171 -0.29538
z 7.55082 -7.19747 0.35335
μ [Debye] 1.24592

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -915.282708 Eh
Dispersion correction -0.01306413 Eh
Final Single Point Energy -915.26174927 Eh
Nuclear Repulsion 812.92727442 Eh

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