GENERAL INFO

Title: pyrifenox_E_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/434357
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H12Cl2N2O
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 C10 1.730112
Cl2 C16 1.727508
O3 N4 1.361937
O3 C19 1.416747
N4 C7 1.273050
N5 C13 1.327300
N5 C18 1.329204
C6 H20 1.091408
C6 H21 1.088068
C6 C9 1.504290
C6 C7 1.506850
C7 C8 1.482901
C8 C10 1.390691
C8 C11 1.391625
C9 C12 1.388913
C9 C13 1.389708
C10 C14 1.385513
C11 H22 1.081734
C11 C15 1.383865
C12 C17 1.384981
C12 H23 1.083380
C13 H24 1.085485
C14 C16 1.384796
C14 H25 1.080860
C15 C16 1.385005
C15 H26 1.080670
C17 H27 1.081049
C17 C18 1.385182
C18 H28 1.083376
C19 H31 1.087971
C19 H29 1.091757
C19 H30 1.091858

Solvation input

CPCM Dielectric -0.02109520Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1645.85536113 Eh
Nuclear Repulsion 1622.23638913 Eh
Electronic Energy -3268.09175026 Eh
One Electron Energy -5480.06346371 Eh
Two Electron Energy 2211.97171345 Eh
Potential Energy -3287.30966639 Eh
Kinetic Energy 1641.45430526 Eh
Virial Ratio 2.00268119
Dispersion correction -0.016113150 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.84368 -18.98233 -0.13865
y 5.84115 -5.73561 0.10553
z -10.61551 11.08023 0.46472
μ [Debye] 1.26152

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.85536113 Eh
Final Single Point Energy -1645.87147428
CPCM Dielectric -0.0210952 Eh
Nuclear Repulsion 1622.23638913 Eh
Dispersion correction -0.016113150 Eh

Report data Creative Commons License
This HTML file Creative Commons License