GENERAL INFO

Title: captafol_trans_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400414
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
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 C17 1.759569
Cl2 C17 1.768397
Cl3 C18 1.759567
Cl4 C18 1.773404
S5 C17 1.843313
S5 N8 1.681309
O6 C13 1.200585
O7 C14 1.200664
N8 C14 1.394934
N8 C13 1.396331
C9 C10 1.536604
C9 C11 1.537837
C9 H19 1.092169
C9 C13 1.506381
C10 H20 1.092192
C10 C12 1.537625
C10 C14 1.506866
C11 H21 1.089136
C11 C15 1.498619
C11 H22 1.094062
C12 C16 1.498758
C12 H24 1.089163
C12 H23 1.094073
C15 C16 1.330695
C15 H25 1.082822
C16 H26 1.082839
C17 C18 1.532213
C18 H27 1.089518

Solvation input

CPCM Dielectric -0.03001165Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2830.79311679 Eh
Nuclear Repulsion 2175.46509987 Eh
Electronic Energy -5006.25821666 Eh
One Electron Energy -8230.32659816 Eh
Two Electron Energy 3224.06838150 Eh
Potential Energy -5655.88633280 Eh
Kinetic Energy 2825.09321601 Eh
Virial Ratio 2.00201760
Dispersion correction -0.015344011 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.57543 41.53719 -2.03825
y -0.84898 -0.17581 -1.02479
z 0.64819 -1.10525 -0.45706
μ [Debye] 5.91401

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79311679 Eh
Final Single Point Energy -2830.8084608
CPCM Dielectric -0.03001165 Eh
Nuclear Repulsion 2175.46509987 Eh
Dispersion correction -0.015344011 Eh

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