GENERAL INFO

Title: pyroquilon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399936
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H11NO
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 C10 1.209936
N2 C10 1.360813
N2 C4 1.459315
N2 C3 1.385669
C3 C7 1.380313
C3 C6 1.381437
C4 H14 1.091332
C4 H15 1.089014
C4 C5 1.549851
C5 H16 1.090416
C5 C6 1.506695
C5 H17 1.092436
C6 C11 1.381779
C7 C12 1.389426
C7 C8 1.499922
C8 H18 1.091145
C8 H19 1.095232
C8 C9 1.530711
C9 C10 1.522227
C9 H20 1.089082
C9 H21 1.095501
C11 H22 1.082759
C11 C13 1.393869
C12 H23 1.083400
C12 C13 1.391178
C13 H24 1.081601

Total SCF energy

Value Units
Total Energy -555.84708077 Eh
Nuclear Repulsion 780.57295209 Eh
Electronic Energy -1336.42003286 Eh
One Electron Energy -2300.94375464 Eh
Two Electron Energy 964.52372178 Eh
Potential Energy -1109.26721074 Eh
Kinetic Energy 553.42012997 Eh
Virial Ratio 2.00438537
Dispersion correction -0.009318431 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.85458 1.66769 -1.18688
y 0.52312 -0.43367 0.08945
z -0.20577 0.18328 -0.02248
μ [Debye] 3.02591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -555.84708077 Eh
Final Single Point Energy -555.8563992
Nuclear Repulsion 780.57295209 Eh
Dispersion correction -0.009318431 Eh

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