GENERAL INFO

Title: 6_OTf_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292131
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C6H12F4N2O3S
Calculation type: Single point Minimum
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 N2 1.454450
C1 H18 1.095782
C1 H17 1.089868
C1 H19 1.085803
N2 C16 1.453153
N2 C3 1.400438
C3 O7 1.467915
C3 N4 1.397658
C3 F15 1.378747
N4 C5 1.452472
N4 C6 1.452290
C5 H20 1.095046
C5 H21 1.089363
C5 H22 1.085187
C6 H23 1.096163
C6 H25 1.089597
C6 H24 1.086288
O7 S8 1.596879
S8 C10 1.846324
S8 O14 1.437339
S8 O9 1.437238
C10 F11 1.321974
C10 F13 1.321193
C10 F12 1.321174
C16 H28 1.094827
C16 H27 1.089070
C16 H26 1.085341

Total SCF energy

Value Units
Total Energy -1366.17196147 Eh
Nuclear Repulsion 1600.30195705 Eh
Electronic Energy -2966.47391852 Eh
One Electron Energy -5068.10256801 Eh
Two Electron Energy 2101.62864949 Eh
Potential Energy -2725.32464581 Eh
Kinetic Energy 1359.15268434 Eh
Virial Ratio 2.00516445
Dispersion correction -0.018103001 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.77636 27.67515 -1.10120
y 13.79483 -13.34845 0.44638
z 6.00724 -4.82147 1.18576
μ [Debye] 4.26684

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1366.17196147 Eh
Nuclear Repulsion 1600.30195705 Eh
Zero point vibrational energy 0.2016995 Eh
Dispersion correction -0.018103001 Eh

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