GENERAL INFO

Title: carboxin_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423238
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 C7 1.766914
S1 C5 1.802800
O2 C8 1.348989
O2 C6 1.419149
O3 C9 1.221624
N4 C9 1.355575
N4 H24 1.008887
N4 C11 1.399135
C5 H18 1.089134
C5 C6 1.510396
C5 H17 1.090273
C6 H20 1.088913
C6 H19 1.092504
C7 C9 1.484738
C7 C8 1.347643
C8 C10 1.495184
C10 H23 1.091020
C10 H21 1.092298
C10 H22 1.085500
C11 C13 1.397331
C11 C12 1.395237
C12 C14 1.389109
C12 H25 1.077112
C13 C15 1.383402
C13 H26 1.083905
C14 C16 1.386337
C14 H27 1.082175
C15 C16 1.388979
C15 H28 1.081894
C16 H29 1.081583

Solvation input

CPCM Dielectric -0.03404021Eh

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 -1068.57526636 Eh
Nuclear Repulsion 1173.78480163 Eh
Electronic Energy -2242.36006799 Eh
One Electron Energy -3792.46134448 Eh
Two Electron Energy 1550.10127649 Eh
Potential Energy -2133.57759587 Eh
Kinetic Energy 1065.00232951 Eh
Virial Ratio 2.00335486
Dispersion correction -0.011313122 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.25234 1.36696 1.11462
y 1.43379 -2.01848 -0.58470
z 8.44118 -5.92524 2.51594
μ [Debye] 7.15062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.57526636 Eh
Final Single Point Energy -1068.58657948
CPCM Dielectric -0.03404021 Eh
Nuclear Repulsion 1173.78480163 Eh
Dispersion correction -0.011313122 Eh

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