GENERAL INFO

Title: cymoxanil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402091
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 1.223422
O2 C11 1.217060
O3 C14 1.434100
O3 N6 1.312403
N4 H17 1.008858
N4 C10 1.330767
N4 C8 1.452078
N5 C10 1.407311
N5 C11 1.351500
N5 H21 1.013177
N6 C12 1.277502
N7 C13 1.151192
C8 H16 1.090075
C8 H15 1.088333
C8 C9 1.517840
C9 H19 1.090358
C9 H18 1.090075
C9 H20 1.089634
C11 C12 1.486722
C12 C13 1.428052
C14 H24 1.088933
C14 H22 1.086261
C14 H23 1.089406

Solvation input

CPCM Dielectric -0.03764614Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -717.49489411 Eh
Nuclear Repulsion 862.36330636 Eh
Electronic Energy -1579.85820047 Eh
One Electron Energy -2687.18405847 Eh
Two Electron Energy 1107.32585800 Eh
Potential Energy -1432.10083084 Eh
Kinetic Energy 714.60593673 Eh
Virial Ratio 2.00404273
Dispersion correction -0.007778568 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.66990 -13.06011 -0.39021
y 5.62024 -4.11187 1.50837
z 3.80646 -3.41567 0.39079
μ [Debye] 4.08287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -717.49489411 Eh
Final Single Point Energy -717.50267268
CPCM Dielectric -0.03764614 Eh
Nuclear Repulsion 862.36330636 Eh
Dispersion correction -0.007778568 Eh

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