GENERAL INFO

Title: dimethirimol_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380662
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H19N3O
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 1.233091
N2 H22 1.011557
N2 C10 1.386631
N2 C11 1.356714
N3 C11 1.312682
N3 C9 1.350382
N4 C15 1.449521
N4 C14 1.448264
N4 C11 1.341183
C5 H17 1.093062
C5 C7 1.501791
C5 C6 1.531911
C5 H16 1.091158
C6 H19 1.094670
C6 H18 1.094471
C6 C8 1.522591
C7 C9 1.377043
C7 C10 1.427508
C8 H20 1.093892
C8 H21 1.093588
C8 C12 1.521427
C9 C13 1.496570
C12 H25 1.091940
C12 H24 1.090836
C12 H23 1.091779
C13 H26 1.087730
C13 H28 1.092125
C13 H27 1.088884
C14 H29 1.090625
C14 H30 1.090316
C14 H31 1.083166
C15 H32 1.085648
C15 H34 1.091806
C15 H33 1.092190

Solvation input

CPCM Dielectric -0.03402629Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
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 -670.20629627 Eh
Nuclear Repulsion 1045.26886411 Eh
Electronic Energy -1715.47516039 Eh
One Electron Energy -2983.42970732 Eh
Two Electron Energy 1267.95454693 Eh
Potential Energy -1337.36397960 Eh
Kinetic Energy 667.15768333 Eh
Virial Ratio 2.00456955
Dispersion correction -0.013885296 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.66184 9.32535 2.66351
y -3.51096 2.93919 -0.57177
z 8.13147 -7.09718 1.03429
μ [Debye] 7.40661

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -670.20629627 Eh
Final Single Point Energy -670.22018157
CPCM Dielectric -0.03402629 Eh
Nuclear Repulsion 1045.26886411 Eh
Dispersion correction -0.013885296 Eh

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