GENERAL INFO

Title: flusulfamide_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401641
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H7Cl2F3N2O4S
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 1.720414
Cl2 C20 1.722199
S3 N11 1.679778
S3 O7 1.448837
S3 C13 1.767975
S3 O8 1.448541
F4 C22 1.333569
F5 C22 1.334700
F6 C22 1.336671
O9 N12 1.208030
O10 N12 1.208227
N11 H27 1.018194
N11 C16 1.407947
N12 C23 1.454804
C13 C17 1.384744
C13 C14 1.387892
C14 H26 1.081107
C14 C15 1.385045
C15 C18 1.394862
C15 C22 1.503272
C16 C21 1.390010
C16 C20 1.398949
C17 C19 1.382593
C17 H28 1.081270
C18 C19 1.385541
C19 H29 1.080741
C20 C24 1.380342
C21 C25 1.381195
C21 H30 1.079903
C23 C24 1.384230
C23 C25 1.384410
C24 H31 1.080224
C25 H32 1.079555

Solvation input

CPCM Dielectric -0.03626716Eh

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 -2528.20965081 Eh
Nuclear Repulsion 2975.32760186 Eh
Electronic Energy -5503.53725267 Eh
One Electron Energy -9400.60198467 Eh
Two Electron Energy 3897.06473200 Eh
Potential Energy -5049.83430572 Eh
Kinetic Energy 2521.62465492 Eh
Virial Ratio 2.00261141
Dispersion correction -0.022966066 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.11877 -3.54670 -1.42793
y -18.52359 17.89779 -0.62580
z -0.26601 1.91102 1.64501
μ [Debye] 5.76079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.20965081 Eh
Final Single Point Energy -2528.23261687
CPCM Dielectric -0.03626716 Eh
Nuclear Repulsion 2975.32760186 Eh
Dispersion correction -0.022966066 Eh

Report data Creative Commons License
This HTML file Creative Commons License