GENERAL INFO

Title: cymoxanil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402092
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 1.219766
O2 C11 1.215260
O3 C14 1.431704
O3 N6 1.313500
N4 C10 1.332895
N4 C8 1.450456
N4 H17 1.009189
N5 C10 1.408919
N5 C11 1.351561
N5 H21 1.013281
N6 C12 1.275524
N7 C13 1.149498
C8 H16 1.090147
C8 H15 1.089491
C8 C9 1.518687
C9 H19 1.090819
C9 H18 1.090740
C9 H20 1.090300
C11 C12 1.490083
C12 C13 1.429602
C14 H24 1.091315
C14 H23 1.091004
C14 H22 1.087853

Solvation input

CPCM Dielectric -0.03090510Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -717.49571661 Eh
Nuclear Repulsion 862.20764635 Eh
Electronic Energy -1579.70336296 Eh
One Electron Energy -2686.87384535 Eh
Two Electron Energy 1107.17048239 Eh
Potential Energy -1432.11158044 Eh
Kinetic Energy 714.61586384 Eh
Virial Ratio 2.00402993
Dispersion correction -0.007768895 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.70833 -13.06074 -0.35241
y 5.62707 -4.12594 1.50113
z 3.42815 -3.12106 0.30709
μ [Debye] 3.99628

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -717.49571661 Eh
Final Single Point Energy -717.5034855
CPCM Dielectric -0.0309051 Eh
Nuclear Repulsion 862.20764635 Eh
Dispersion correction -0.007768895 Eh

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