GENERAL INFO

Title: cymoxanil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402093
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 1.219415
O2 C11 1.214935
O3 C14 1.431462
O3 N6 1.313702
N4 C10 1.333262
N4 C8 1.449526
N4 H17 1.010034
N5 C10 1.409368
N5 C11 1.351334
N5 H21 1.013187
N6 C12 1.275518
N7 C13 1.149484
C8 H15 1.087490
C8 H16 1.091384
C8 C9 1.517893
C9 H20 1.090677
C9 H18 1.091026
C9 H19 1.090486
C11 C12 1.490586
C12 C13 1.429727
C14 H22 1.089739
C14 H24 1.089729
C14 H23 1.086548

Solvation input

CPCM Dielectric -0.03057498Eh

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 -717.49525476 Eh
Nuclear Repulsion 861.16751305 Eh
Electronic Energy -1578.66276781 Eh
One Electron Energy -2684.75138852 Eh
Two Electron Energy 1106.08862070 Eh
Potential Energy -1432.12099151 Eh
Kinetic Energy 714.62573674 Eh
Virial Ratio 2.00401541
Dispersion correction -0.007625746 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.46754 -12.83027 -0.36273
y 4.99177 -3.48472 1.50705
z -2.29279 2.21905 -0.07375
μ [Debye] 3.94446

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -717.49525476 Eh
Final Single Point Energy -717.50288051
CPCM Dielectric -0.03057498 Eh
Nuclear Repulsion 861.16751305 Eh
Dispersion correction -0.007625746 Eh

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