GENERAL INFO

Title: C_32_R_1_32_R_1_32_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487088
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C11H12N2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
N1 C7 1.250400
N1 C6 1.439262
N1 C2 1.439140
C2 C3 1.328360
C2 H14 1.079606
C3 C4 1.476641
C3 H15 1.083287
C4 C5 1.476692
C4 H17 1.098359
C4 H16 1.098123
C5 H18 1.083314
C5 C6 1.328340
C6 H19 1.079613
C7 N8 1.250390
N8 C9 1.439332
N8 C13 1.439258
C9 C10 1.328302
C9 H20 1.079611
C10 C11 1.476829
C10 H21 1.083310
C11 C12 1.476688
C11 H22 1.098130
C11 H23 1.098218
C12 H24 1.083287
C12 C13 1.328249
C13 H25 1.079621

Total SCF energy

Value Units
Total Energy -533.94540454 Eh
Nuclear Repulsion 718.94035154 Eh
Electronic Energy -1252.88575608 Eh
One Electron Energy -2116.60566506 Eh
Two Electron Energy 863.71990898 Eh
Potential Energy -1063.87524720 Eh
Kinetic Energy 529.92984266 Eh
Virial Ratio 2.00757753

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00099 -0.00096 0.00002
y 0.02930 -0.02472 0.00458
z 0.04179 -0.03875 0.00304
μ [Debye] 0.01399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.94540454 Eh
Dispersion correction -0.01527363 Eh
Final Single Point Energy -533.92144983 Eh
Nuclear Repulsion 718.94035154 Eh

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