GENERAL INFO

Title: carboxin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423242
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 1.772521
S1 C5 1.800780
O2 C8 1.344609
O2 C6 1.421392
O3 C9 1.222958
N4 C9 1.357790
N4 H24 1.011044
N4 C11 1.398309
C5 H17 1.089085
C5 H18 1.090129
C5 C6 1.508959
C6 H20 1.091773
C6 H19 1.089344
C7 C9 1.483254
C7 C8 1.350815
C8 C10 1.494050
C10 H21 1.090497
C10 H22 1.083834
C10 H23 1.091786
C11 C13 1.395595
C11 C12 1.397894
C12 H25 1.083833
C12 C14 1.383231
C13 C15 1.389177
C13 H26 1.076850
C14 C16 1.389009
C14 H27 1.081941
C15 C16 1.386118
C15 H28 1.082238
C16 H29 1.081543

Solvation input

CPCM Dielectric -0.02814085Eh

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 -1068.57692484 Eh
Nuclear Repulsion 1173.05088038 Eh
Electronic Energy -2241.62780522 Eh
One Electron Energy -3791.18006145 Eh
Two Electron Energy 1549.55225623 Eh
Potential Energy -2133.57829292 Eh
Kinetic Energy 1065.00136808 Eh
Virial Ratio 2.00335733
Dispersion correction -0.010988055 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.72235 -0.30534 1.41701
y 1.24080 -2.94423 -1.70343
z 3.55044 -2.15691 1.39353
μ [Debye] 6.65325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.57692484 Eh
Final Single Point Energy -1068.58791289
CPCM Dielectric -0.02814085 Eh
Nuclear Repulsion 1173.05088038 Eh
Dispersion correction -0.010988055 Eh

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