GENERAL INFO

Title: C_32_R_1_32_R_1_32_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487089
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C11H12N2
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.439263
N1 C2 1.439139
C2 C3 1.328361
C2 H14 1.079606
C3 C4 1.476642
C3 H15 1.083286
C4 C5 1.476693
C4 H17 1.098358
C4 H16 1.098123
C5 H18 1.083314
C5 C6 1.328340
C6 H19 1.079612
C7 N8 1.250389
N8 C9 1.439331
N8 C13 1.439258
C9 C10 1.328303
C9 H20 1.079611
C10 C11 1.476829
C10 H21 1.083311
C11 C12 1.476687
C11 H22 1.098130
C11 H23 1.098218
C12 H24 1.083287
C12 C13 1.328248
C13 H25 1.079623

Total SCF energy

Value Units
Total Energy -533.58017228 Eh
Nuclear Repulsion 718.95056953 Eh
Electronic Energy -1252.53074181 Eh
One Electron Energy -2116.85321611 Eh
Two Electron Energy 864.32247430 Eh
Potential Energy -1065.74181412 Eh
Kinetic Energy 532.16164184 Eh
Virial Ratio 2.00266560
MP2 Energy -534.68643075 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00099 -0.00086 0.00013
y 0.02930 -0.02608 0.00323
z 0.04179 -0.04089 0.00090
μ [Debye] 0.00852

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.58017228 Eh
Dispersion correction -0.01745969 Eh
Final Single Point Energy -534.70389044 Eh
Nuclear Repulsion 718.95056953 Eh
MP2 Energy -534.68643075 Eh

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