GENERAL INFO

Title: pyrithiobac-Na_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/429209
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H11ClN2O4S
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
Cl1 C12 1.729337
S2 C15 1.765640
S2 C9 1.769917
O3 C20 1.425889
O3 C16 1.324506
O4 C17 1.324398
O4 C21 1.425697
O5 C19 1.319219
O5 H32 0.971515
O6 C19 1.204202
N7 C15 1.312441
N7 C16 1.329203
N8 C15 1.319827
N8 C17 1.327261
C9 C10 1.393330
C9 C11 1.389177
C10 C19 1.495234
C10 C12 1.390649
C11 H22 1.081077
C11 C13 1.383847
C12 C14 1.383159
C13 C14 1.386751
C13 H23 1.081236
C14 H24 1.081218
C16 C18 1.386628
C17 C18 1.388610
C18 H25 1.080419
C20 H26 1.089963
C20 H28 1.086579
C20 H27 1.089478
C21 H29 1.089603
C21 H31 1.086570
C21 H30 1.089526

Solvation input

CPCM Dielectric -0.03492729Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1770.93414685 Eh
Nuclear Repulsion 1945.55715096 Eh
Electronic Energy -3716.49129782 Eh
One Electron Energy -6299.67015014 Eh
Two Electron Energy 2583.17885232 Eh
Potential Energy -3536.90615872 Eh
Kinetic Energy 1765.97201187 Eh
Virial Ratio 2.00280986
Dispersion correction -0.015150967 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.86020 -19.76224 1.09796
y 1.00001 -2.20785 -1.20784
z 2.64429 -1.56501 1.07927
μ [Debye] 4.97389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1770.93414685 Eh
Final Single Point Energy -1770.94929782
CPCM Dielectric -0.03492729 Eh
Nuclear Repulsion 1945.55715096 Eh
Dispersion correction -0.015150967 Eh

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