GENERAL INFO

Title: carboxin_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423253
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 1.803772
S1 C7 1.768965
O2 C8 1.347044
O2 C6 1.419735
O3 C9 1.221089
N4 H24 1.011917
N4 C11 1.406350
N4 C9 1.356160
C5 H18 1.091399
C5 H17 1.089782
C5 C6 1.510105
C6 H19 1.090218
C6 H20 1.092624
C7 C8 1.342609
C7 C9 1.484135
C8 C10 1.492833
C10 H23 1.086047
C10 H21 1.091838
C10 H22 1.092767
C11 C13 1.392537
C11 C12 1.391245
C12 C14 1.386978
C12 H25 1.083327
C13 C15 1.386011
C13 H26 1.082520
C14 H27 1.082317
C14 C16 1.387492
C15 C16 1.388837
C15 H28 1.082366
C16 H29 1.082068

Solvation input

CPCM Dielectric -0.02826504Eh

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 -1068.57697081 Eh
Nuclear Repulsion 1234.44844595 Eh
Electronic Energy -2303.02541676 Eh
One Electron Energy -3913.59245205 Eh
Two Electron Energy 1610.56703528 Eh
Potential Energy -2133.58695851 Eh
Kinetic Energy 1065.00998770 Eh
Virial Ratio 2.00334925
Dispersion correction -0.014277741 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.55439 2.64545 -0.90894
y -0.48174 -0.16563 -0.64736
z 10.53343 -8.28231 2.25112
μ [Debye] 6.38633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.57697081 Eh
Final Single Point Energy -1068.59124855
CPCM Dielectric -0.02826504 Eh
Nuclear Repulsion 1234.44844595 Eh
Dispersion correction -0.014277741 Eh

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