GENERAL INFO

Title: metamitron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402767
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10N4O
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 C8 1.216809
N2 N5 1.388638
N2 C8 1.381453
N2 C9 1.359735
N3 C6 1.292762
N3 N4 1.341525
N4 C9 1.298070
N5 H24 1.013892
N5 H25 1.014426
C6 C7 1.472210
C6 C8 1.459976
C7 C11 1.395777
C7 C10 1.395779
C9 C12 1.482667
C10 H16 1.080395
C10 C13 1.386794
C11 C14 1.385681
C11 H17 1.081928
C12 H19 1.089336
C12 H18 1.086141
C12 H20 1.089195
C13 C15 1.387951
C13 H21 1.081898
C14 C15 1.388717
C14 H22 1.081887
C15 H23 1.081932

Solvation input

CPCM Dielectric -0.03416704Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
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 -681.34094550 Eh
Nuclear Repulsion 944.55889664 Eh
Electronic Energy -1625.89984214 Eh
One Electron Energy -2798.56030023 Eh
Two Electron Energy 1172.66045809 Eh
Potential Energy -1359.86923021 Eh
Kinetic Energy 678.52828471 Eh
Virial Ratio 2.00414524
Dispersion correction -0.009164881 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.38014 1.06008 -1.32007
y 0.88310 0.11781 1.00091
z -0.22331 -0.08512 -0.30844
μ [Debye] 4.28316

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -681.3409455 Eh
Final Single Point Energy -681.35011038
CPCM Dielectric -0.03416704 Eh
Nuclear Repulsion 944.55889664 Eh
Dispersion correction -0.009164881 Eh

Report data Creative Commons License
This HTML file Creative Commons License