GENERAL INFO

Title: florasulam_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430365
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H8F3N5O3S
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
S1 O6 1.444655
S1 N9 1.640700
S1 O5 1.443967
S1 C13 1.780174
F2 C17 1.328241
F3 C18 1.333010
F4 C19 1.330379
O7 C16 1.303160
O7 C24 1.430476
N8 C16 1.368225
N8 N10 1.333322
N8 C14 1.367326
N9 C15 1.407861
N9 H25 1.016874
N10 C13 1.306329
N11 C14 1.316207
N11 C13 1.334064
N12 C16 1.284824
N12 C20 1.356729
C14 C17 1.408043
C15 C19 1.390269
C15 C18 1.389265
C17 C20 1.354564
C18 C21 1.378531
C19 C22 1.378850
C20 H26 1.082834
C21 H27 1.081661
C21 C23 1.386766
C22 H28 1.081556
C22 C23 1.386866
C23 H29 1.081304
C24 H30 1.085766
C24 H31 1.089308
C24 H32 1.089581

Solvation input

CPCM Dielectric -0.03918211Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1659.35318929 Eh
Nuclear Repulsion 2340.00364274 Eh
Electronic Energy -3999.35683203 Eh
One Electron Energy -6931.76536371 Eh
Two Electron Energy 2932.40853168 Eh
Potential Energy -3313.22159939 Eh
Kinetic Energy 1653.86841010 Eh
Virial Ratio 2.00331633
Dispersion correction -0.015258547 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.12658 4.41291 -1.71367
y -3.52840 1.76700 -1.76140
z -14.57613 10.86089 -3.71524
μ [Debye] 11.32234

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1659.35318929 Eh
Final Single Point Energy -1659.36844784
CPCM Dielectric -0.03918211 Eh
Nuclear Repulsion 2340.00364274 Eh
Dispersion correction -0.015258547 Eh

Report data Creative Commons License
This HTML file Creative Commons License