GENERAL INFO

Title: carboxin_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423244
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 1.803220
S1 C7 1.766142
O2 C8 1.350449
O2 C6 1.418898
O3 C9 1.221628
N4 C9 1.354960
N4 C11 1.400050
N4 H24 1.009258
C5 H18 1.090309
C5 C6 1.510736
C5 H17 1.089421
C6 H19 1.089089
C6 H20 1.092813
C7 C9 1.485935
C7 C8 1.346596
C8 C10 1.494119
C10 H23 1.091416
C10 H21 1.085498
C10 H22 1.091927
C11 C13 1.394745
C11 C12 1.396480
C12 C14 1.383767
C12 H25 1.083654
C13 H26 1.077653
C13 C15 1.388764
C14 C16 1.388725
C14 H27 1.081917
C15 C16 1.386719
C15 H28 1.082108
C16 H29 1.081573

Solvation input

CPCM Dielectric -0.03484425Eh

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 -1068.57560275 Eh
Nuclear Repulsion 1173.48910114 Eh
Electronic Energy -2242.06470389 Eh
One Electron Energy -3791.90759905 Eh
Two Electron Energy 1549.84289516 Eh
Potential Energy -2133.57753254 Eh
Kinetic Energy 1065.00192978 Eh
Virial Ratio 2.00335556
Dispersion correction -0.011305433 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.04419 1.07509 1.11928
y 7.37542 -5.78291 1.59251
z -3.74939 1.75133 -1.99806
μ [Debye] 7.09026

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.57560275 Eh
Final Single Point Energy -1068.58690819
CPCM Dielectric -0.03484425 Eh
Nuclear Repulsion 1173.48910114 Eh
Dispersion correction -0.011305433 Eh

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