GENERAL INFO

Title: diclosulam_CONF70_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430476
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H10Cl2FN5O3S
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 C18 1.712700
Cl2 C19 1.727876
S3 O6 1.436320
S3 O7 1.437083
S3 C13 1.782215
S3 N9 1.669033
F4 C20 1.320779
O5 C21 1.439593
O5 C15 1.299003
N8 C15 1.360505
N8 C14 1.380061
N8 N10 1.340168
N9 C16 1.403426
N9 H26 1.012669
N10 C13 1.309036
N11 C14 1.313511
N11 C13 1.340053
N12 C20 1.334625
N12 C15 1.292249
C14 C17 1.406678
C16 C19 1.396567
C16 C18 1.397586
C17 H27 1.078156
C17 C20 1.359067
C18 C22 1.386161
C19 C23 1.382869
C21 C25 1.511012
C21 H28 1.090790
C21 H29 1.088108
C22 C24 1.383375
C22 H30 1.080491
C23 C24 1.384114
C23 H31 1.080451
C24 H32 1.081272
C25 H33 1.090187
C25 H34 1.089116
C25 H35 1.088310

Total SCF energy

Value Units
Total Energy -2419.37509198 Eh
Nuclear Repulsion 2846.78237823 Eh
Electronic Energy -5266.15747021 Eh
One Electron Energy -8988.58589944 Eh
Two Electron Energy 3722.42842923 Eh
Potential Energy -4832.38116802 Eh
Kinetic Energy 2413.00607604 Eh
Virial Ratio 2.00263945
Dispersion correction -0.020125965 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.15707 -15.87363 1.28344
y 9.26811 -6.76102 2.50709
z 15.39537 -14.30101 1.09435
μ [Debye] 7.68040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2419.37509198 Eh
Final Single Point Energy -2419.39521795
Nuclear Repulsion 2846.78237823 Eh
Dispersion correction -0.020125965 Eh

Report data Creative Commons License
This HTML file Creative Commons License