GENERAL INFO

Title: CHLOROGUANIDE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286094
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H17ClN5
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.387424
C1 C6 1.383675
C1 H7 1.082551
C2 N28 1.435967
C2 C3 1.387448
C3 C4 1.383861
C3 H8 1.082675
C4 C5 1.388294
C4 H9 1.080948
C5 Cl33 1.718369
C5 C6 1.388506
C6 H10 1.080959
H11 N28 1.005797
C12 N29 1.355683
C12 N28 1.336222
C12 N26 1.308365
H13 N29 1.004996
C14 N29 1.419311
C14 N30 1.351795
C14 N27 1.272448
H15 N30 1.006010
C16 C18 1.525125
C16 C22 1.520636
C16 N30 1.465479
C16 H17 1.093025
C18 H21 1.091510
C18 H19 1.090439
C18 H20 1.089586
C22 H25 1.092899
C22 H24 1.089311
C22 H23 1.088708
N26 H34 1.029910
N26 H31 1.005420
N27 H32 1.009353

Total SCF energy

Value Units
Total Energy -1163.26754552 Eh
Nuclear Repulsion 1237.13481968 Eh
Electronic Energy -2400.40236520 Eh
One Electron Energy -4026.13956466 Eh
Two Electron Energy 1625.73719946 Eh
Potential Energy -2322.13428130 Eh
Kinetic Energy 1158.86673578 Eh
Virial Ratio 2.00379751
Dispersion correction -0.013355208 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -48.17643 45.50303 -2.67340
y -1.03991 0.09436 -0.94555
z 1.74271 -1.26373 0.47898
μ [Debye] 7.30984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1163.26754552 Eh
Final Single Point Energy -1163.28331944
Nuclear Repulsion 1237.13481968 Eh
Zero point vibrational energy 0.28666253 Eh
Dispersion correction -0.013355208 Eh
Total enthalpy -1162.97809034 Eh
Final Gibbs free energy -1163.04059855 Eh

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