GENERAL INFO

Title: dinoseb_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370204
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H12N2O5
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 C12 1.317355
O1 H29 0.978236
O2 N6 1.204115
O3 N6 1.222232
O4 N7 1.210136
O5 N7 1.210238
N6 C15 1.440445
N7 C16 1.445902
C8 C9 1.511644
C8 C10 1.540776
C8 H18 1.092504
C8 C11 1.524319
C9 C12 1.413756
C9 C13 1.374557
C10 C14 1.521037
C10 H19 1.092082
C10 H20 1.093202
C11 H21 1.090426
C11 H23 1.090712
C11 H22 1.090041
C12 C15 1.411829
C13 C16 1.395874
C13 H24 1.080443
C14 H27 1.090525
C14 H25 1.091148
C14 H26 1.090639
C15 C17 1.386624
C16 C17 1.371473
C17 H28 1.079899

Solvation input

CPCM Dielectric -0.02531658Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -873.83960908 Eh
Nuclear Repulsion 1257.78240483 Eh
Electronic Energy -2131.62201390 Eh
One Electron Energy -3687.03299913 Eh
Two Electron Energy 1555.41098523 Eh
Potential Energy -1744.28421675 Eh
Kinetic Energy 870.44460767 Eh
Virial Ratio 2.00390031
Dispersion correction -0.012943335 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.72995 24.66425 -2.06570
y -1.12523 -0.11421 -1.23945
z 1.85864 -2.16602 -0.30738
μ [Debye] 6.17286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -873.83960908 Eh
Final Single Point Energy -873.85255241
CPCM Dielectric -0.02531658 Eh
Nuclear Repulsion 1257.78240483 Eh
Dispersion correction -0.012943335 Eh

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