GENERAL INFO

Title: C_32_P_1_32_O_P_1_32_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487085
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C11H12N2O
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 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.207244
C2 N3 1.387113
C2 N9 1.387597
N3 C4 1.401211
N3 C8 1.401130
C4 C5 1.327644
C4 H15 1.078663
C5 C6 1.498778
C5 H16 1.081413
C6 H17 1.097639
C6 C7 1.497802
C6 H18 1.095161
C7 C8 1.328100
C7 H19 1.081449
C8 H20 1.079818
N9 C14 1.401251
N9 C10 1.401282
C10 H21 1.078706
C10 C11 1.327680
C11 H22 1.081392
C11 C12 1.498417
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 -609.77515452 Eh
Nuclear Repulsion 860.31813526 Eh
Electronic Energy -1470.09328979 Eh
One Electron Energy -2533.34578727 Eh
Two Electron Energy 1063.25249749 Eh
Potential Energy -1214.95139984 Eh
Kinetic Energy 605.17624532 Eh
Virial Ratio 2.00759929

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.19306 -0.98355 0.20951
y -6.69616 5.55044 -1.14572
z -1.31306 1.09973 -0.21333
μ [Debye] 3.00972

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -609.77515452 Eh
Dispersion correction -0.01731058 Eh
Final Single Point Energy -609.74370651 Eh
Nuclear Repulsion 860.31813526 Eh

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