GENERAL INFO

Title: pyrimethanil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396031
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H13N3
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
N1 C5 1.390255
N1 H16 1.007191
N1 C4 1.361659
N2 C6 1.328019
N2 C4 1.325659
N3 C7 1.320347
N3 C4 1.336520
C5 C9 1.398849
C5 C10 1.395647
C6 C8 1.385601
C6 C11 1.496898
C7 C8 1.392574
C7 C12 1.496404
C8 H17 1.081542
C9 C13 1.381595
C9 H18 1.084496
C10 C14 1.386791
C10 H19 1.077114
C11 H20 1.090834
C11 H22 1.090614
C11 H21 1.087026
C12 H23 1.090829
C12 H25 1.090822
C12 H24 1.086985
C13 H26 1.082178
C13 C15 1.387467
C14 H27 1.082405
C14 C15 1.385125
C15 H28 1.081402

Total SCF energy

Value Units
Total Energy -629.43231001 Eh
Nuclear Repulsion 911.51271192 Eh
Electronic Energy -1540.94502194 Eh
One Electron Energy -2659.26449325 Eh
Two Electron Energy 1118.31947131 Eh
Potential Energy -1256.10767901 Eh
Kinetic Energy 626.67536900 Eh
Virial Ratio 2.00439931
Dispersion correction -0.009306834 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.83694 -5.01267 0.82428
y -2.80577 2.74533 -0.06044
z 0.00088 0.00027 0.00115
μ [Debye] 2.10077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -629.43231001 Eh
Final Single Point Energy -629.44161685
Nuclear Repulsion 911.51271192 Eh
Dispersion correction -0.009306834 Eh

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