GENERAL INFO

Title: S_15_P_1_15_F_1_P_1_15_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487343
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10FN2S
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
C1 H10 1.087946
C1 H8 1.087601
C1 N2 1.472684
C1 H9 1.085893
N2 H11 1.014624
N2 S3 1.600561
S3 F4 1.622768
S3 N5 1.596231
N5 C7 1.462592
N5 C6 1.471286
C6 H14 1.089305
C6 H12 1.089177
C6 H13 1.087386
C7 H17 1.088237
C7 H15 1.090246
C7 H16 1.086718

Total SCF energy

Value Units
Total Energy -726.44713651 Eh
Nuclear Repulsion 443.72645261 Eh
Electronic Energy -1170.17358912 Eh
One Electron Energy -1865.64740325 Eh
Two Electron Energy 695.47381413 Eh
Potential Energy -1449.88932888 Eh
Kinetic Energy 723.44219237 Eh
Virial Ratio 2.00415368

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.84548 1.88894 0.04346
y 3.39608 -2.91225 0.48382
z -5.97564 5.27299 -0.70265
μ [Debye] 2.17124

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -726.44713651 Eh
Dispersion correction -0.00827212 Eh
Final Single Point Energy -726.42375139 Eh
Nuclear Repulsion 443.72645261 Eh

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