GENERAL INFO

Title: carboxin_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423243
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 1.768918
S1 C5 1.803700
O2 C8 1.350327
O2 C6 1.421654
O3 C9 1.222032
N4 C9 1.353036
N4 H24 1.009161
N4 C11 1.400398
C5 H17 1.089445
C5 C6 1.509677
C5 H18 1.090608
C6 H19 1.089597
C6 H20 1.092127
C7 C9 1.485691
C7 C8 1.343995
C8 C10 1.494647
C10 H21 1.090713
C10 H22 1.091967
C10 H23 1.085627
C11 C13 1.396978
C11 C12 1.394878
C12 C14 1.389084
C12 H25 1.077192
C13 C15 1.383408
C13 H26 1.083758
C14 C16 1.386318
C14 H27 1.082147
C15 C16 1.388885
C15 H28 1.081902
C16 H29 1.081575

Solvation input

CPCM Dielectric -0.03408942Eh

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 -1068.57461938 Eh
Nuclear Repulsion 1173.00272809 Eh
Electronic Energy -2241.57734748 Eh
One Electron Energy -3790.90502037 Eh
Two Electron Energy 1549.32767289 Eh
Potential Energy -2133.57609698 Eh
Kinetic Energy 1065.00147760 Eh
Virial Ratio 2.00335506
Dispersion correction -0.011312461 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.18398 1.18571 1.00172
y 0.88850 -1.67647 -0.78797
z 8.38448 -5.87940 2.50508
μ [Debye] 7.14412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.57461938 Eh
Final Single Point Energy -1068.58593184
CPCM Dielectric -0.03408942 Eh
Nuclear Repulsion 1173.00272809 Eh
Dispersion correction -0.011312461 Eh

Report data Creative Commons License
This HTML file Creative Commons License