GENERAL INFO

Title: Cu_2TFA_1H2O_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451425
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C4H2CuF6O5
Calculation type: Single point
Method: DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C6 1.278017
O1 Cu18 1.927241
O2 C3 1.265582
O2 Cu18 2.033333
C3 C8 1.543540
C3 O5 1.265169
O4 C6 1.239066
O5 Cu18 2.042154
C6 C7 1.560027
C7 F9 1.356269
C7 F11 1.346878
C7 F10 1.356096
C8 F12 1.345239
C8 F14 1.354877
C8 F13 1.349490
O15 H17 1.011713
O15 Cu18 1.961433
O15 H16 0.973304

Solvation input

CPCM Dielectric -0.03375591253638Eh

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
Cu 1.6800

Total SCF energy

Value Units
Total Energy -2769.42990769235985 Eh
Nuclear Repulsion 1629.15485343758883 Eh
Electronic Energy -4398.55101025783551 Eh
One Electron Energy -7091.37481765834491 Eh
Two Electron Energy 2692.82380740050939 Eh
Potential Energy -5532.18854743347765 Eh
Kinetic Energy 2762.75863974111780 Eh
Virial Ratio 2.00241471254683

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.139434272 0.440858866 0.301424594
y 1.198912060 0.443549553 1.642461613
z 7.219705701 -6.106558711 1.113146990
μ [Debye] 5.101125254

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2769.42990769 Eh
Dispersion correction -0.02735867 Eh
Final Single Point Energy -2769.45726636 Eh
CPCM Dielectric -0.03375591 Eh
Nuclear Repulsion 1629.15485344 Eh
<S^2> 0.752 (expected value: 0.75)

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