GENERAL INFO

Title: dnoc_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370200
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 1.316714
O1 H20 0.978711
O2 N6 1.224099
O3 N6 1.198051
O4 N7 1.206281
O5 N7 1.205637
N6 C10 1.445606
N7 C11 1.455792
C8 C12 1.374720
C8 C9 1.410463
C8 C14 1.497405
C9 C10 1.408718
C10 C13 1.388629
C11 C12 1.395222
C11 C13 1.370990
C12 H15 1.081215
C13 H16 1.080176
C14 H18 1.090361
C14 H17 1.090360
C14 H19 1.088148

Total SCF energy

Value Units
Total Energy -755.88654812 Eh
Nuclear Repulsion 897.67351672 Eh
Electronic Energy -1653.56006484 Eh
One Electron Energy -2812.08308225 Eh
Two Electron Energy 1158.52301741 Eh
Potential Energy -1509.07081911 Eh
Kinetic Energy 753.18427099 Eh
Virial Ratio 2.00358780
Dispersion correction -0.007173194 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.73394 1.01015 -0.72379
y 11.04963 -9.61005 1.43959
z -0.00018 0.00097 0.00079
μ [Debye] 4.09559

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -755.88654812 Eh
Final Single Point Energy -755.89372132
Nuclear Repulsion 897.67351672 Eh
Dispersion correction -0.007173194 Eh

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