GENERAL INFO

Title: Cyazofamid_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285396
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C13H14ClN4O2S
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.463468
C1 H22 1.090449
C1 H23 1.088725
C1 H24 1.085826
N2 S4 1.569374
N2 C3 1.466532
C3 H27 1.089003
C3 H25 1.088922
C3 H26 1.083508
S4 N7 1.837111
S4 O6 1.411390
S4 O5 1.408978
N7 C12 1.387939
N7 C8 1.336068
C8 C20 1.419967
C8 N9 1.334784
N9 C10 1.367479
N9 H35 1.010118
C10 Cl11 1.680033
C10 C12 1.365673
C12 C13 1.469938
C13 C19 1.392428
C13 C14 1.391723
C14 C15 1.383096
C14 H28 1.082086
C15 C16 1.393742
C15 H29 1.083000
C16 C17 1.500591
C16 C18 1.393824
C17 H30 1.091715
C17 H31 1.088901
C17 H32 1.088807
C18 C19 1.383603
C18 H33 1.082994
C19 H34 1.083580
C20 N21 1.146723

Total SCF energy

Value Units
Total Energy -1731.45371805 Eh
Nuclear Repulsion 2061.82124609 Eh
Electronic Energy -3793.27496414 Eh
One Electron Energy -6447.56761866 Eh
Two Electron Energy 2654.29265452 Eh
Potential Energy -3456.85045474 Eh
Kinetic Energy 1725.39673668 Eh
Virial Ratio 2.00351049
Dispersion correction -0.022087566 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 25.16279 -24.02544 1.13735
y -17.32222 18.18940 0.86719
z 7.82785 -6.51230 1.31555
μ [Debye] 4.93938

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1731.45371805 Eh
Nuclear Repulsion 2061.82124609 Eh
Zero point vibrational energy 0.26840818 Eh
Dispersion correction -0.022087566 Eh

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