GENERAL INFO

Title: znII complex 3dmso opt freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486482
Program: Orca 6.1.1 - RELEASE
Author: Zlatar, Matija
Formula: C14H26BrN4O3S4Zn
Calculation type: Geometry optimization Minimum
Method: DFT ( WB97X-D4REV )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Zn1 O36 2.087818
Zn1 S2 2.412411
Zn1 O46 2.159032
Zn1 N4 2.142415
Zn1 O26 2.147567
S2 C23 1.735350
N3 C17 1.346272
N3 C10 1.314177
N4 C18 1.281046
N4 N6 1.367063
Br5 C10 1.900385
N6 C23 1.317285
N7 C23 1.358076
N7 H8 1.006393
N7 H9 1.009522
C10 C11 1.387928
C11 H12 1.081462
C11 C13 1.381962
C13 C15 1.388089
C13 H14 1.083975
C15 C17 1.387405
C15 H16 1.080836
C17 C18 1.487714
C18 C19 1.496544
C19 H20 1.086240
C19 H21 1.092381
C19 H22 1.094211
C24 H28 1.090399
C24 S25 1.786906
C24 H30 1.088641
C24 H29 1.092376
S25 C27 1.786496
S25 O26 1.520182
C27 H33 1.092440
C27 H32 1.089088
C27 H31 1.089715
C34 H38 1.088848
C34 H39 1.092326
C34 S35 1.784697
C34 H40 1.090621
S35 O36 1.530968
S35 C37 1.784485
C37 H41 1.090616
C37 H43 1.092028
C37 H42 1.090721
C44 S45 1.785010
C44 H50 1.090943
C44 H49 1.092137
C44 H48 1.090703
S45 O46 1.523981
S45 C47 1.783687
C47 H53 1.091795
C47 H51 1.090706
C47 H52 1.090898

Solvation input

CPCM Dielectric -0.09160529667324Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
Zn 2.1000
S 2.4900
N 1.8900
Br 3.0600
H 1.2000
C 1.8500
O 2.2940

Total SCF energy

Value Units
Total Energy -6940.65033791738551 Eh
Nuclear Repulsion 5397.91965602527398 Eh
Electronic Energy -12338.48210852259217 Eh
One Electron Energy -20358.52123725579077 Eh
Two Electron Energy 8020.03912873319860 Eh
Potential Energy -13867.55255819080048 Eh
Kinetic Energy 6926.90222027341588 Eh
Virial Ratio 2.00198474255977

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -4.229912539 5.751475456 1.521562917
y -20.193568864 22.414068318 2.220499455
z -28.922414331 28.800590583 -0.121823748
μ [Debye] 6.849007867

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6940.65033792 Eh
Dispersion correction -0.12496843 Eh
Final Single Point Energy -6940.78242032 Eh
CPCM Dielectric -0.0916053 Eh
Nuclear Repulsion 5397.91965603 Eh
Zero point vibrational energy 0.40623512 Eh
Total enthalpy -6940.33887374 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.06199758 Eh
Rotational entropy 0.01729345 Eh
Translational entropy 0.02134095 Eh
Final entropy 0.10063197 Eh
Final Gibbs free energy -6940.43950571 Eh

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