GENERAL INFO

Title: imazalil_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212462
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
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 1.736916
Cl2 C16 1.729156
O3 C13 1.419949
O3 C6 1.402014
N4 C7 1.444279
N4 C11 1.367331
N4 C12 1.351152
N5 C17 1.368472
N5 C12 1.307663
C6 C7 1.526330
C6 C8 1.513287
C6 H20 1.098313
C7 H22 1.090033
C7 H21 1.089540
C8 C9 1.391905
C8 C10 1.390277
C9 C14 1.384965
C10 C15 1.385441
C10 H23 1.080892
C11 C17 1.362926
C11 H24 1.076070
C12 H25 1.079394
C13 C18 1.496534
C13 H27 1.097984
C13 H26 1.091699
C14 C16 1.384335
C14 H28 1.080704
C15 C16 1.384249
C15 H29 1.080625
C17 H30 1.078084
C18 C19 1.326257
C18 H31 1.086802
C19 H33 1.083680
C19 H32 1.081838

Solvation input

CPCM Dielectric -0.02662337Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1647.09573874 Eh
Nuclear Repulsion 1641.94972148 Eh
Electronic Energy -3289.04546022 Eh
One Electron Energy -5519.81984518 Eh
Two Electron Energy 2230.77438496 Eh
Potential Energy -3289.68838776 Eh
Kinetic Energy 1642.59264902 Eh
Virial Ratio 2.00274145
Dispersion correction -0.017637571 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.94521 25.63371 1.68850
y 16.51677 -15.86141 0.65536
z 3.79233 -2.76763 1.02471
μ [Debye] 5.28947

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1647.09573874 Eh
Final Single Point Energy -1647.11337631
CPCM Dielectric -0.02662337 Eh
Nuclear Repulsion 1641.94972148 Eh
Dispersion correction -0.017637571 Eh

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