GENERAL INFO

Title: THIAMETHOXAM_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285515
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H11ClN5O3S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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
Cl1 C18 1.696182
S2 C18 1.726295
S2 C15 1.723910
O3 C11 1.399773
O3 C14 1.368543
O4 N10 1.239093
O5 N10 1.184152
N6 C13 1.477312
N6 C11 1.463805
N6 C12 1.325368
N7 C14 1.532571
N7 C16 1.499464
N7 C12 1.476557
N7 H29 1.052799
N8 N10 1.395985
N8 C12 1.289119
N9 C17 1.365779
N9 C18 1.284768
C11 H19 1.095412
C11 H20 1.086159
C13 C15 1.489569
C13 H21 1.092108
C13 H22 1.087611
C14 H24 1.093380
C14 H23 1.086697
C15 C17 1.357934
C16 H25 1.087657
C16 H27 1.086907
C16 H26 1.086833
C17 H28 1.082163

Total SCF energy

Value Units
Total Energy -1668.98267669 Eh
Nuclear Repulsion 1643.01502960 Eh
Electronic Energy -3311.99770629 Eh
One Electron Energy -5533.79473350 Eh
Two Electron Energy 2221.79702721 Eh
Potential Energy -3333.42033839 Eh
Kinetic Energy 1664.43766170 Eh
Virial Ratio 2.00273066
Dispersion correction -0.014571094 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 19.48109 -16.94924 2.53186
y -10.54465 8.20919 -2.33546
z 0.01917 1.14382 1.16299
μ [Debye] 9.24083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.98267669 Eh
Final Single Point Energy -1668.99725612
Nuclear Repulsion 1643.0150296 Eh
Zero point vibrational energy 0.21829558 Eh
Dispersion correction -0.014571094 Eh
Total enthalpy -1668.76153997 Eh
Final Gibbs free energy -1668.82292996 Eh

Report data Creative Commons License
This HTML file Creative Commons License