GENERAL INFO

Title: carboxin_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423245
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 1.804234
S1 C7 1.767796
O2 C8 1.350626
O2 C6 1.421005
O3 C9 1.224783
N4 H24 1.012177
N4 C11 1.407852
N4 C9 1.352420
C5 H18 1.091019
C5 H17 1.089250
C5 C6 1.509981
C6 H19 1.089623
C6 H20 1.092251
C7 C8 1.341614
C7 C9 1.483769
C8 C10 1.492046
C10 H23 1.085611
C10 H21 1.091069
C10 H22 1.092089
C11 C13 1.392200
C11 C12 1.390722
C12 C14 1.387071
C12 H25 1.082866
C13 C15 1.386151
C13 H26 1.082395
C14 H27 1.081907
C14 C16 1.387586
C15 C16 1.388991
C15 H28 1.081998
C16 H29 1.081719

Solvation input

CPCM Dielectric -0.03477813Eh

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 -1068.57177684 Eh
Nuclear Repulsion 1235.99991026 Eh
Electronic Energy -2304.57168710 Eh
One Electron Energy -3916.75302874 Eh
Two Electron Energy 1612.18134164 Eh
Potential Energy -2133.58277380 Eh
Kinetic Energy 1065.01099696 Eh
Virial Ratio 2.00334342
Dispersion correction -0.014378224 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.58335 2.55590 -1.02745
y -0.58066 -0.17602 -0.75668
z 10.50454 -8.14319 2.36135
μ [Debye] 6.82235

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.57177684 Eh
Final Single Point Energy -1068.58615507
CPCM Dielectric -0.03477813 Eh
Nuclear Repulsion 1235.99991026 Eh
Dispersion correction -0.014378224 Eh

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