GENERAL INFO

Title: dnoc_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370198
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H6N2O5
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 C9 1.316827
O1 H20 0.978741
O2 N6 1.221929
O3 N6 1.203897
O4 N7 1.209670
O5 N7 1.210323
N6 C10 1.438509
N7 C11 1.445756
C8 C12 1.373088
C8 C9 1.411704
C8 C14 1.495705
C9 C10 1.409478
C10 C13 1.387289
C11 C12 1.397619
C11 C13 1.371370
C12 H15 1.081410
C13 H16 1.079941
C14 H17 1.090959
C14 H18 1.090967
C14 H19 1.088049

Solvation input

CPCM Dielectric -0.02554473Eh

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 -755.89210960 Eh
Nuclear Repulsion 897.67828621 Eh
Electronic Energy -1653.57039581 Eh
One Electron Energy -2811.67401629 Eh
Two Electron Energy 1158.10362048 Eh
Potential Energy -1509.02544717 Eh
Kinetic Energy 753.13333757 Eh
Virial Ratio 2.00366306
Dispersion correction -0.007181017 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.75146 0.66780 -1.08366
y 11.08901 -9.03573 2.05329
z -0.00076 0.00062 -0.00014
μ [Debye] 5.90131

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -755.8921096 Eh
Final Single Point Energy -755.89929062
CPCM Dielectric -0.02554473 Eh
Nuclear Repulsion 897.67828621 Eh
Dispersion correction -0.007181017 Eh

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