GENERAL INFO

Title: Xylylcarb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414219
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H13NO2
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 C12 1.358801
O1 C7 1.376646
O2 C12 1.200283
N3 C12 1.350121
N3 H23 1.005018
N3 C13 1.438555
C4 C6 1.388213
C4 C10 1.500544
C4 C5 1.401617
C5 C8 1.387930
C5 C11 1.500376
C6 H14 1.082296
C6 C7 1.385674
C7 C9 1.380724
C8 C9 1.386615
C8 H15 1.083242
C9 H16 1.082005
C10 H18 1.088823
C10 H17 1.092019
C10 H19 1.091917
C11 H20 1.092143
C11 H22 1.089058
C11 H21 1.092078
C13 H25 1.089997
C13 H26 1.086227
C13 H24 1.092340

Total SCF energy

Value Units
Total Energy -594.18067515 Eh
Nuclear Repulsion 774.56807714 Eh
Electronic Energy -1368.74875229 Eh
One Electron Energy -2343.19640329 Eh
Two Electron Energy 974.44765100 Eh
Potential Energy -1185.79753137 Eh
Kinetic Energy 591.61685622 Eh
Virial Ratio 2.00433358
Dispersion correction -0.008699272 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.09644 6.41941 0.32297
y 3.62754 -4.00198 -0.37444
z -0.34451 0.95247 0.60796
μ [Debye] 1.99191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.18067515 Eh
Final Single Point Energy -594.18937442
Nuclear Repulsion 774.56807714 Eh
Dispersion correction -0.008699272 Eh

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