GENERAL INFO

Title: carboxin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423241
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H13NO2S
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 C5 1.801307
S1 C7 1.765544
O2 C8 1.347590
O2 C6 1.422072
O3 C9 1.225053
N4 C11 1.406107
N4 C9 1.355397
N4 H24 1.011490
C5 H17 1.089073
C5 C6 1.510067
C5 H18 1.091418
C6 H19 1.089560
C6 H20 1.091590
C7 C8 1.344794
C7 C9 1.484894
C8 C10 1.492841
C10 H23 1.090907
C10 H21 1.091023
C10 H22 1.084247
C11 C12 1.391664
C11 C13 1.391321
C12 H25 1.080874
C12 C14 1.386329
C13 C15 1.386179
C13 H26 1.082972
C14 H27 1.082065
C14 C16 1.388217
C15 C16 1.388248
C15 H28 1.082016
C16 H29 1.081710

Solvation input

CPCM Dielectric -0.03311642Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1068.57178232 Eh
Nuclear Repulsion 1236.19215304 Eh
Electronic Energy -2304.76393536 Eh
One Electron Energy -3917.29338835 Eh
Two Electron Energy 1612.52945298 Eh
Potential Energy -2133.58831168 Eh
Kinetic Energy 1065.01652936 Eh
Virial Ratio 2.00333821
Dispersion correction -0.013995339 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.21452 -0.48136 -0.69588
y -0.53416 -0.86337 -1.39753
z 8.64246 -6.66450 1.97796
μ [Debye] 6.40496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.57178232 Eh
Final Single Point Energy -1068.58577766
CPCM Dielectric -0.03311642 Eh
Nuclear Repulsion 1236.19215304 Eh
Dispersion correction -0.013995339 Eh

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