GENERAL INFO

Title: carboxin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423249
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 1.776765
S1 C5 1.804621
O2 C8 1.347540
O2 C6 1.417580
O3 C9 1.217689
N4 C9 1.360685
N4 C11 1.400119
N4 H24 1.010693
C5 H17 1.089501
C5 H18 1.090310
C5 C6 1.509144
C6 H19 1.089510
C6 H20 1.093116
C7 C9 1.487656
C7 C8 1.346028
C8 C10 1.493423
C10 H23 1.091322
C10 H22 1.084093
C10 H21 1.092817
C11 C12 1.395158
C11 C13 1.397559
C12 H25 1.077334
C12 C14 1.388840
C13 C15 1.383538
C13 H26 1.084164
C14 H27 1.082520
C14 C16 1.386068
C15 C16 1.388754
C15 H28 1.082373
C16 H29 1.081903

Solvation input

CPCM Dielectric -0.02376232Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1068.58092326 Eh
Nuclear Repulsion 1172.87974968 Eh
Electronic Energy -2241.46067293 Eh
One Electron Energy -3790.72375736 Eh
Two Electron Energy 1549.26308443 Eh
Potential Energy -2133.57601571 Eh
Kinetic Energy 1064.99509245 Eh
Virial Ratio 2.00336699
Dispersion correction -0.011003810 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.96623 -0.71305 1.25318
y 0.83591 -2.46915 -1.63325
z -3.18234 2.08226 -1.10008
μ [Debye] 5.93288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.58092326 Eh
Final Single Point Energy -1068.59192707
CPCM Dielectric -0.02376232 Eh
Nuclear Repulsion 1172.87974968 Eh
Dispersion correction -0.011003810 Eh

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