Title: diniconazole_E_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/209778
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C15H17Cl2N3O
Calculation type: Single point
Method:

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 C16 1.727817
Cl2 C21 1.727375
O3 C8 1.412785
O3 H33 0.968101
N4 C12 1.417438
N4 N5 1.340397
N4 C15 1.337022
N5 C18 1.307752
N6 C18 1.346122
N6 C15 1.310225
C7 C8 1.552724
C7 C9 1.532022
C7 C10 1.530571
C7 C11 1.527189
C8 C12 1.513748
C8 H22 1.093854
C9 H25 1.092328
C9 H23 1.091375
C9 H24 1.090011
C10 H26 1.091687
C10 H27 1.090455
C10 H28 1.090157
C11 H29 1.092356
C11 H31 1.091226
C11 H30 1.091122
C12 C13 1.332219
C13 C14 1.471216
C13 H32 1.085998
C14 C16 1.394530
C14 C17 1.391668
C15 H34 1.077968
C16 C19 1.384148
C17 C20 1.384898
C17 H35 1.080298
C18 H36 1.078199
C19 C21 1.385390
C19 H37 1.080998
C20 C21 1.384279
C20 H38 1.080756

Solvation input

CPCM Dielectric -0.02718455Eh

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 -1741.78947682 Eh
Nuclear Repulsion 1964.63897918 Eh
Electronic Energy -3706.42845601 Eh
One Electron Energy -6291.08586423 Eh
Two Electron Energy 2584.65740823 Eh
Potential Energy -3478.71292544 Eh
Kinetic Energy 1736.92344862 Eh
Virial Ratio 2.00280152
Dispersion correction -0.022382676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -30.18114 30.65766 0.47653
y 19.87219 -19.94238 -0.07020
z -18.20644 16.47065 -1.73580
μ [Debye] 4.57876

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1741.78947682 Eh
CPCM Dielectric -0.02718455 Eh
Nuclear Repulsion 1964.63897918 Eh
Dispersion correction -0.022382676 Eh

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