GENERAL INFO

Title: dnoc_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370199
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 1.314637
O1 H20 0.978385
O2 N6 1.221973
O3 N6 1.202254
O4 N7 1.208590
O5 N7 1.208961
N6 C10 1.439093
N7 C11 1.447290
C8 C12 1.373351
C8 C9 1.411919
C8 C14 1.496014
C9 C10 1.409572
C10 C13 1.387797
C11 C12 1.397498
C11 C13 1.371349
C12 H15 1.081606
C13 H16 1.080301
C14 H17 1.091373
C14 H18 1.091381
C14 H19 1.088481

Solvation input

CPCM Dielectric -0.02104296Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -755.89445180 Eh
Nuclear Repulsion 897.77991344 Eh
Electronic Energy -1653.67436524 Eh
One Electron Energy -2811.93919482 Eh
Two Electron Energy 1158.26482958 Eh
Potential Energy -1509.04099169 Eh
Kinetic Energy 753.14653989 Eh
Virial Ratio 2.00364858
Dispersion correction -0.007180513 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.75338 0.73563 -1.01775
y 11.08851 -9.13253 1.95598
z -0.00073 0.00075 0.00002
μ [Debye] 5.60447

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -755.8944518 Eh
Final Single Point Energy -755.90163232
CPCM Dielectric -0.02104296 Eh
Nuclear Repulsion 897.77991344 Eh
Dispersion correction -0.007180513 Eh

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