GENERAL INFO

Title: sulfentrazone_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/362437
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H10Cl2F2N4O3S
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 1.717252
Cl2 C19 1.722895
S3 O7 1.452927
S3 C23 1.773374
S3 O8 1.453546
S3 N12 1.668021
F4 C21 1.350124
F5 C21 1.349187
O6 C14 1.214729
N9 N11 1.367213
N9 C13 1.403075
N9 C14 1.359068
N10 C15 1.384595
N10 C21 1.416334
N10 C14 1.385573
N11 C15 1.282991
N12 H25 1.016310
N12 C16 1.406434
C13 C18 1.391491
C13 C17 1.384110
C15 C22 1.476769
C16 C19 1.395244
C16 C17 1.387666
C17 H24 1.081009
C18 C20 1.383248
C19 C20 1.383595
C20 H26 1.080809
C21 H27 1.087686
C22 H28 1.086865
C22 H29 1.088917
C22 H30 1.089476
C23 H32 1.087259
C23 H33 1.089653
C23 H31 1.088559

Solvation input

CPCM Dielectric -0.04789879Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2388.34092491 Eh
Nuclear Repulsion 2512.41075549 Eh
Electronic Energy -4900.75168040 Eh
One Electron Energy -8284.03272037 Eh
Two Electron Energy 3383.28103997 Eh
Potential Energy -4770.36985248 Eh
Kinetic Energy 2382.02892757 Eh
Virial Ratio 2.00264984
Dispersion correction -0.018992656 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.90218 -4.77846 0.12372
y -6.25094 8.57766 2.32672
z -11.15459 10.01609 -1.13850
μ [Debye] 6.59161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2388.34092491 Eh
Final Single Point Energy -2388.35991757
CPCM Dielectric -0.04789879 Eh
Nuclear Repulsion 2512.41075549 Eh
Dispersion correction -0.018992656 Eh

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