GENERAL INFO

Title: cymoxanil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402094
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H10N4O3
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
O1 C10 1.209355
O2 C11 1.210882
O3 C14 1.422574
O3 N6 1.321777
N4 C10 1.340467
N4 C8 1.447598
N4 H17 1.008682
N5 C10 1.417390
N5 C11 1.354061
N5 H21 1.010337
N6 C12 1.275104
N7 C13 1.149520
C8 H15 1.089552
C8 H16 1.090717
C8 C9 1.521093
C9 H20 1.090177
C9 H18 1.090289
C9 H19 1.089258
C11 C12 1.497721
C12 C13 1.429797
C14 H22 1.090356
C14 H24 1.090331
C14 H23 1.086294

Total SCF energy

Value Units
Total Energy -717.47894520 Eh
Nuclear Repulsion 862.45291288 Eh
Electronic Energy -1579.93185808 Eh
One Electron Energy -2687.51146828 Eh
Two Electron Energy 1107.57961020 Eh
Potential Energy -1432.15006380 Eh
Kinetic Energy 714.67111860 Eh
Virial Ratio 2.00392884
Dispersion correction -0.007776736 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.69456 -12.93732 -0.24276
y 5.73074 -4.53311 1.19763
z -2.96874 2.78788 -0.18086
μ [Debye] 3.13988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -717.4789452 Eh
Final Single Point Energy -717.48672193
Nuclear Repulsion 862.45291288 Eh
Dispersion correction -0.007776736 Eh

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