GENERAL INFO

Title: imibenconazole_trans_CONF78_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/208635
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C17H13Cl3N4S
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C19 1.726727
Cl2 C21 1.727534
Cl3 C24 1.724731
S4 C10 1.814293
S4 C11 1.753862
N5 C9 1.436255
N5 C18 1.342186
N5 N7 1.335282
N6 C15 1.388316
N6 C11 1.260881
N7 C25 1.309969
N8 C25 1.350371
N8 C18 1.306516
C9 C11 1.516234
C9 H27 1.090929
C9 H26 1.089793
C10 C12 1.502257
C10 H28 1.092316
C10 H29 1.089104
C12 C14 1.391292
C12 C13 1.389228
C13 C16 1.386290
C13 H30 1.082434
C14 C17 1.385260
C14 H31 1.083208
C15 C19 1.395600
C15 C20 1.394873
C16 C21 1.385281
C16 H32 1.081334
C17 C21 1.386606
C17 H33 1.081214
C18 H34 1.079782
C19 C22 1.386116
C20 C23 1.381864
C20 H35 1.082510
C22 C24 1.383577
C22 H36 1.080731
C23 C24 1.386994
C23 H37 1.080876
C25 H38 1.078333

Total SCF energy

Value Units
Total Energy -2653.51113216 Eh
Nuclear Repulsion 2737.79946973 Eh
Electronic Energy -5391.31060189 Eh
One Electron Energy -9090.56521340 Eh
Two Electron Energy 3699.25461151 Eh
Potential Energy -5300.74395349 Eh
Kinetic Energy 2647.23282133 Eh
Virial Ratio 2.00237165
Dispersion correction -0.023810833 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.54426 7.19542 -0.34883
y 15.12789 -15.47147 -0.34357
z -0.99811 1.60136 0.60324
μ [Debye] 1.97482

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2653.51113216 Eh
Nuclear Repulsion 2737.79946973 Eh
Dispersion correction -0.023810833 Eh

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