Title: benomyl_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397170
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H18N4O3
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
O1 C14 1.216367
O2 C21 1.422596
O2 C20 1.329169
O3 C20 1.220194
N4 C10 1.404341
N4 C14 1.425141
N4 C13 1.381970
N5 C9 1.449819
N5 H28 1.019216
N5 C14 1.326441
N6 C13 1.341475
N6 C12 1.377036
N6 H39 1.010929
N7 C20 1.357379
N7 C13 1.303937
C8 C9 1.520508
C8 H22 1.094149
C8 H23 1.095067
C8 C11 1.524552
C9 H24 1.093602
C9 H25 1.092721
C10 C15 1.387015
C10 C12 1.393599
C11 H26 1.092689
C11 H27 1.094247
C11 C17 1.522300
C12 C16 1.381381
C15 C18 1.390305
C15 H29 1.076760
C16 H30 1.081602
C16 C19 1.387136
C17 H33 1.091001
C17 H32 1.092213
C17 H31 1.091103
C18 C19 1.392033
C18 H34 1.081760
C19 H35 1.081692
C21 H38 1.090736
C21 H36 1.090769
C21 H37 1.087178

Solvation input

CPCM Dielectric -0.02505485Eh

Parameters:

Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):

O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -989.20710325 Eh
Nuclear Repulsion 1673.85554926 Eh
Electronic Energy -2663.06265250 Eh
One Electron Energy -4670.44838900 Eh
Two Electron Energy 2007.38573650 Eh
Potential Energy -1974.23774605 Eh
Kinetic Energy 985.03064280 Eh
Virial Ratio 2.00423993
Dispersion correction -0.015480668 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 23.79005 -23.55010 0.23995
y -12.60209 13.65363 1.05154
z 0.18840 -0.15930 0.02911
μ [Debye] 2.74252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.20710325 Eh
Final Single Point Energy -989.22258391
CPCM Dielectric -0.02505485 Eh
Nuclear Repulsion 1673.85554926 Eh
Dispersion correction -0.015480668 Eh

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