GENERAL INFO

Title: C_32_P_1_32_O_P_1_32_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487086
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C11H12N2O
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 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.207244
C2 N3 1.387114
C2 N9 1.387596
N3 C4 1.401211
N3 C8 1.401129
C4 C5 1.327644
C4 H15 1.078664
C5 C6 1.498777
C5 H16 1.081413
C6 H17 1.097639
C6 C7 1.497802
C6 H18 1.095159
C7 C8 1.328101
C7 H19 1.081449
C8 H20 1.079817
N9 C14 1.401251
N9 C10 1.401282
C10 H21 1.078706
C10 C11 1.327680
C11 H22 1.081392
C11 C12 1.498416
C12 H23 1.095319
C12 H24 1.097698
C12 C13 1.497534
C13 C14 1.328287
C13 H25 1.081417
C14 H26 1.079517

Total SCF energy

Value Units
Total Energy -609.36902362 Eh
Nuclear Repulsion 860.05096574 Eh
Electronic Energy -1469.41998936 Eh
One Electron Energy -2532.67061070 Eh
Two Electron Energy 1063.25062134 Eh
Potential Energy -1217.16884382 Eh
Kinetic Energy 607.79982020 Eh
Virial Ratio 2.00258178
MP2 Energy -610.61948538 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.19306 -0.96929 0.22377
y -6.69616 5.46950 -1.22666
z -1.31306 1.08419 -0.22887
μ [Debye] 3.22231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -609.36902362 Eh
Dispersion correction -0.01950209 Eh
Final Single Point Energy -610.63898746 Eh
Nuclear Repulsion 860.05096574 Eh
MP2 Energy -610.61948538 Eh

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