Title: triadimenol_RS_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/205693
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 1.733095
O2 C8 1.406077
O2 H32 0.960617
O3 C9 1.389832
O3 C14 1.359361
N4 C9 1.455337
N4 C13 1.336817
N4 N5 1.334336
N5 C15 1.308416
N6 C15 1.346997
N6 C13 1.312007
C7 C8 1.545918
C7 C12 1.532878
C7 C11 1.529944
C7 C10 1.529445
C8 C9 1.532478
C8 H21 1.098610
C9 H22 1.093883
C10 H23 1.093247
C10 H24 1.092182
C10 H25 1.091847
C11 H28 1.092310
C11 H26 1.090493
C11 H27 1.088783
C12 H30 1.092995
C12 H29 1.091841
C12 H31 1.090949
C13 H33 1.078004
C14 C16 1.392032
C14 C17 1.389703
C15 H34 1.078963
C16 C18 1.382099
C16 H35 1.082569
C17 C19 1.389229
C17 H36 1.081384
C18 C20 1.387565
C18 H37 1.081468
C19 C20 1.382310
C19 H38 1.081463

Solvation input

CPCM Dielectric -0.02609615Eh

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 -1319.32957636 Eh
Nuclear Repulsion 1730.84231260 Eh
Electronic Energy -3050.17188895 Eh
One Electron Energy -5242.05167372 Eh
Two Electron Energy 2191.87978477 Eh
Potential Energy -2634.27656888 Eh
Kinetic Energy 1314.94699252 Eh
Virial Ratio 2.00333290
Dispersion correction -0.020279987 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 35.04277 -33.62128 1.42149
y -14.00699 13.08573 -0.92126
z 3.76830 -3.20798 0.56033
μ [Debye] 4.53504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1319.32957636 Eh
CPCM Dielectric -0.02609615 Eh
Nuclear Repulsion 1730.8423126 Eh
Dispersion correction -0.020279987 Eh

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