GENERAL INFO

Title: 13a_MeCN_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292205
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C8H7FO2
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 O2 1.417210
C1 H12 1.092277
C1 H13 1.092178
C1 H14 1.086543
O2 C3 1.332635
C3 C4 1.400468
C3 C11 1.397904
C4 C5 1.375553
C4 H15 1.082280
C5 C6 1.399648
C5 H16 1.080973
C6 C7 1.457676
C6 C10 1.394048
C7 F8 1.346465
C7 O9 1.188521
C10 C11 1.381656
C10 H17 1.082031
C11 H18 1.081060

Solvation input

CPCM Dielectric -0.01336638Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
O 1.8240
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -558.21838952 Eh
Nuclear Repulsion 576.36586102 Eh
Electronic Energy -1134.58425054 Eh
One Electron Energy -1905.69802510 Eh
Two Electron Energy 771.11377456 Eh
Potential Energy -1112.57689559 Eh
Kinetic Energy 554.35850607 Eh
Virial Ratio 2.00696279
Dispersion correction -0.010169919 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.38640 -13.90199 2.48442
y -0.15979 -0.22201 -0.38179
z -1.93027 1.68209 -0.24818
μ [Debye] 6.42008

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -558.21838952 Eh
Final Single Point Energy -558.19107715
CPCM Dielectric -0.01336638 Eh
Nuclear Repulsion 576.36586102 Eh
Zero point vibrational energy 0.13966653 Eh
Dispersion correction -0.010169919 Eh
Total enthalpy -558.04118359 Eh
Final Gibbs free energy -558.08597026 Eh

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