Title: triadimenol_RS_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/205699
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C14H18ClN3O2
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 C20 1.733028
O2 C8 1.408043
O2 H32 0.961274
O3 C9 1.398915
O3 C14 1.356822
N4 C9 1.447275
N4 C13 1.338364
N4 N5 1.336062
N5 C15 1.308146
N6 C15 1.349158
N6 C13 1.309633
C7 C8 1.551325
C7 C12 1.535294
C7 C10 1.532140
C7 C11 1.528471
C8 C9 1.536865
C8 H21 1.101414
C9 H22 1.094410
C10 H23 1.092536
C10 H25 1.091879
C10 H24 1.088618
C11 H26 1.092103
C11 H28 1.091705
C11 H27 1.091488
C12 H29 1.093855
C12 H31 1.091115
C12 H30 1.090947
C13 H33 1.078740
C14 C17 1.393009
C14 C16 1.389600
C15 H34 1.078812
C16 C18 1.389697
C16 H35 1.081422
C17 C19 1.381471
C17 H36 1.082565
C18 C20 1.382388
C18 H37 1.081503
C19 C20 1.387837
C19 H38 1.081616

Solvation input

CPCM Dielectric -0.02676677Eh

Parameters:

Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):

Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1319.32672245 Eh
Nuclear Repulsion 1727.78217549 Eh
Electronic Energy -3047.10889794 Eh
One Electron Energy -5236.18817994 Eh
Two Electron Energy 2189.07928200 Eh
Potential Energy -2634.25419195 Eh
Kinetic Energy 1314.92746950 Eh
Virial Ratio 2.00334562
Dispersion correction -0.020426479 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 41.81264 -40.06182 1.75082
y -7.47883 6.48583 -0.99300
z 2.25478 -3.04741 -0.79262
μ [Debye] 5.49856

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1319.32672245 Eh
CPCM Dielectric -0.02676677 Eh
Nuclear Repulsion 1727.78217549 Eh
Dispersion correction -0.020426479 Eh

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