GENERAL INFO

Title: Co_2TFA_1H2O_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451380
Program: Orca 6.0.1 - RELEASE
Author: Ieritano, Christian
Formula: C4H2CoF6O5
Calculation type: Geometry optimization Minimum
Method: DFT ( TPSS )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 4
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 Co18 2.077757
O1 C6 1.266787
O2 C3 1.263477
O2 Co18 2.107503
C3 C8 1.545720
C3 O5 1.265144
O4 C6 1.261750
O4 Co18 2.113000
O5 Co18 2.082418
C6 C7 1.545657
C7 F11 1.345979
C7 F9 1.353087
C7 F10 1.355545
C8 F13 1.349412
C8 F14 1.347401
C8 F12 1.357811
O15 H16 0.972238
O15 H17 0.972146
O15 Co18 2.021277

Solvation input

CPCM Dielectric -0.02683403580878Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
F 1.7640
H 1.3200
Co 2.4000

Total SCF energy

Value Units
Total Energy -2512.38820928953646 Eh
Nuclear Repulsion 1619.01422562400535 Eh
Electronic Energy -4131.37560087773272 Eh
One Electron Energy -6703.74956001355622 Eh
Two Electron Energy 2572.37395913582304 Eh
Potential Energy -5018.57448541020858 Eh
Kinetic Energy 2506.18627612067212 Eh
Virial Ratio 2.00247464972096

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -3.202321793 2.227246944 -0.975074848
y 2.983396160 -1.810458656 1.172937504
z 4.656272573 -2.846367185 1.809905388
μ [Debye] 6.016232832

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2512.38820929 Eh
Dispersion correction -0.01944255 Eh
Final Single Point Energy -2512.41245554 Eh
CPCM Dielectric -0.02683404 Eh
Nuclear Repulsion 1619.01422562 Eh
Zero point vibrational energy 0.07781112 Eh
<S^2> 3.754 (expected value: 3.75)
Total enthalpy -2512.31533894 Eh
Electronic entropy 0.00130891 Eh
Vibrational entropy 0.02919428 Eh
Rotational entropy 0.01591448 Eh
Translational entropy 0.02044114 Eh
Final entropy 0.06685881 Eh
Final Gibbs free energy -2512.38219775 Eh

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