GENERAL INFO

Title: propazine_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402668
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 1.733426
N2 H18 1.009448
N2 C7 1.454017
N2 C13 1.331603
N3 C8 1.454012
N3 C14 1.331608
N3 H19 1.009447
N4 C14 1.329629
N4 C13 1.329630
N5 C15 1.305046
N5 C14 1.352945
N6 C15 1.305046
N6 C13 1.352936
C7 H16 1.089522
C7 C10 1.523292
C7 C9 1.519909
C8 C11 1.523287
C8 H17 1.089522
C8 C12 1.519899
C9 H21 1.090109
C9 H22 1.089508
C9 H20 1.092168
C10 H24 1.090493
C10 H25 1.090526
C10 H23 1.091671
C11 H27 1.090495
C11 H28 1.090525
C11 H26 1.091668
C12 H29 1.090109
C12 H30 1.089510
C12 H31 1.092167

Solvation input

CPCM Dielectric -0.02285353Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1086.70009436 Eh
Nuclear Repulsion 1127.49159964 Eh
Electronic Energy -2214.19169400 Eh
One Electron Energy -3723.90053543 Eh
Two Electron Energy 1509.70884142 Eh
Potential Energy -2169.96314509 Eh
Kinetic Energy 1083.26305073 Eh
Virial Ratio 2.00317286
Dispersion correction -0.011977532 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.48446 33.89551 -2.58895
y 0.00489 -0.00435 0.00054
z -1.11822 1.14312 0.02490
μ [Debye] 6.58088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.70009436 Eh
Final Single Point Energy -1086.71207189
CPCM Dielectric -0.02285353 Eh
Nuclear Repulsion 1127.49159964 Eh
Dispersion correction -0.011977532 Eh

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