GENERAL INFO

Title: pyroquilon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399934
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 1.226209
N2 C10 1.346529
N2 C4 1.465798
N2 C3 1.391207
C3 C7 1.380131
C3 C6 1.380952
C4 H14 1.090055
C4 H15 1.088450
C4 C5 1.546004
C5 H16 1.089568
C5 C6 1.504951
C5 H17 1.091472
C6 C11 1.383746
C7 C12 1.390902
C7 C8 1.499095
C8 H18 1.090011
C8 H19 1.094411
C8 C9 1.529034
C9 C10 1.514267
C9 H20 1.089038
C9 H21 1.095758
C11 H22 1.082804
C11 C13 1.395226
C12 H23 1.083345
C12 C13 1.393006
C13 H24 1.082045

Solvation input

CPCM Dielectric -0.02575179Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -555.86107381 Eh
Nuclear Repulsion 780.49129737 Eh
Electronic Energy -1336.35237118 Eh
One Electron Energy -2300.98458139 Eh
Two Electron Energy 964.63221021 Eh
Potential Energy -1109.25860535 Eh
Kinetic Energy 553.39753155 Eh
Virial Ratio 2.00445167
Dispersion correction -0.009314965 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.86331 0.99244 -1.87087
y 0.50477 -0.34012 0.16465
z -0.22373 0.18036 -0.04338
μ [Debye] 4.77503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -555.86107381 Eh
Final Single Point Energy -555.87038877
CPCM Dielectric -0.02575179 Eh
Nuclear Repulsion 780.49129737 Eh
Dispersion correction -0.009314965 Eh

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