GENERAL INFO

Title: propazine_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402672
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H16ClN5
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
Cl1 C15 1.735768
N2 C13 1.331430
N2 H18 1.009405
N2 C7 1.453650
N3 C8 1.453693
N3 C14 1.331458
N3 H19 1.009381
N4 C14 1.329451
N4 C13 1.329469
N5 C15 1.304839
N5 C14 1.351717
N6 C15 1.304840
N6 C13 1.351717
C7 H16 1.090733
C7 C9 1.520578
C7 C10 1.523682
C8 H17 1.090791
C8 C12 1.520520
C8 C11 1.523666
C9 H22 1.089803
C9 H20 1.092453
C9 H21 1.090648
C10 H24 1.090985
C10 H23 1.090903
C10 H25 1.092010
C11 H26 1.090998
C11 H28 1.090882
C11 H27 1.091996
C12 H30 1.089787
C12 H31 1.092424
C12 H29 1.090613

Solvation input

CPCM Dielectric -0.02000138Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1086.70946951 Eh
Nuclear Repulsion 1128.24299259 Eh
Electronic Energy -2214.95246210 Eh
One Electron Energy -3725.38360880 Eh
Two Electron Energy 1510.43114670 Eh
Potential Energy -2169.96106151 Eh
Kinetic Energy 1083.25159200 Eh
Virial Ratio 2.00319213
Dispersion correction -0.012062931 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.75022 34.21623 -2.53399
y -0.00462 0.00507 0.00045
z -1.77713 1.80878 0.03164
μ [Debye] 6.44139

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.70946951 Eh
Final Single Point Energy -1086.72153244
CPCM Dielectric -0.02000138 Eh
Nuclear Repulsion 1128.24299259 Eh
Dispersion correction -0.012062931 Eh

Report data Creative Commons License
This HTML file Creative Commons License