GENERAL INFO

Title: simazine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402655
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H12ClN5
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 C13 1.733245
N2 C7 1.448813
N2 H18 1.008328
N2 C9 1.333431
N3 C10 1.333100
N3 H19 1.008134
N3 C8 1.447508
N4 C10 1.326297
N4 C9 1.333862
N5 C10 1.355018
N5 C13 1.302562
N6 C9 1.346965
N6 C13 1.307824
C7 H15 1.088125
C7 H14 1.089289
C7 C11 1.519004
C8 H16 1.087863
C8 H17 1.089475
C8 C12 1.518978
C11 H20 1.090553
C11 H22 1.090160
C11 H21 1.090475
C12 H23 1.090492
C12 H24 1.090442
C12 H25 1.090267

Solvation input

CPCM Dielectric -0.02222779Eh

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 -1008.06054322 Eh
Nuclear Repulsion 899.69558110 Eh
Electronic Energy -1907.75612432 Eh
One Electron Energy -3164.90721552 Eh
Two Electron Energy 1257.15109120 Eh
Potential Energy -2013.11515276 Eh
Kinetic Energy 1005.05460954 Eh
Virial Ratio 2.00299082
Dispersion correction -0.008518393 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.65181 20.38667 -2.26513
y -0.97621 0.52365 -0.45256
z 2.48459 -2.32151 0.16308
μ [Debye] 5.88592

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.06054322 Eh
Final Single Point Energy -1008.06906161
CPCM Dielectric -0.02222779 Eh
Nuclear Repulsion 899.6955811 Eh
Dispersion correction -0.008518393 Eh

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