GENERAL INFO

Title: imazalil_CONF59_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/437159
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H14Cl2N2O
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
Cl1 C9 1.733861
Cl2 C16 1.724152
O3 C13 1.407103
O3 C6 1.402359
N4 C7 1.439788
N4 C12 1.356266
N4 C11 1.368086
N5 C12 1.302254
N5 C17 1.362830
C6 C8 1.509809
C6 H20 1.097060
C6 C7 1.534453
C7 H21 1.090733
C7 H22 1.090922
C8 C9 1.391139
C8 C10 1.391505
C9 C14 1.385816
C10 C15 1.383901
C10 H23 1.081131
C11 H24 1.076532
C11 C17 1.364933
C12 H25 1.080548
C13 H27 1.094121
C13 C18 1.496469
C13 H26 1.098273
C14 H28 1.080578
C14 C16 1.383658
C15 H29 1.080788
C15 C16 1.385119
C17 H30 1.078382
C18 H31 1.086117
C18 C19 1.325377
C19 H33 1.081612
C19 H32 1.080981

Total SCF energy

Value Units
Total Energy -1647.08276422 Eh
Nuclear Repulsion 1656.12333818 Eh
Electronic Energy -3303.20610239 Eh
One Electron Energy -5548.14223386 Eh
Two Electron Energy 2244.93613147 Eh
Potential Energy -3289.69696913 Eh
Kinetic Energy 1642.61420491 Eh
Virial Ratio 2.00272039
Dispersion correction -0.018194654 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.84133 22.70677 0.86544
y 12.74560 -12.36515 0.38046
z 5.51458 -4.91532 0.59926
μ [Debye] 2.84504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1647.08276422 Eh
Final Single Point Energy -1647.10095887
Nuclear Repulsion 1656.12333818 Eh
Dispersion correction -0.018194654 Eh

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