GENERAL INFO

Title: Xylylcarb_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414218
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 1.359016
O1 C7 1.376390
O2 C12 1.200368
N3 H23 1.004970
N3 C13 1.438861
N3 C12 1.349979
C4 C10 1.500243
C4 C6 1.388730
C4 C5 1.399768
C5 C8 1.389417
C5 C11 1.500400
C6 H14 1.083355
C6 C7 1.384300
C7 C9 1.382058
C8 C9 1.385937
C8 H15 1.083263
C9 H16 1.080870
C10 H18 1.088900
C10 H17 1.092024
C10 H19 1.091893
C11 H20 1.092077
C11 H21 1.089043
C11 H22 1.092192
C13 H26 1.092067
C13 H24 1.086157
C13 H25 1.090190

Total SCF energy

Value Units
Total Energy -594.18056722 Eh
Nuclear Repulsion 772.41043848 Eh
Electronic Energy -1366.59100570 Eh
One Electron Energy -2338.86478707 Eh
Two Electron Energy 972.27378137 Eh
Potential Energy -1185.79818111 Eh
Kinetic Energy 591.61761388 Eh
Virial Ratio 2.00433211
Dispersion correction -0.008649321 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.72526 6.96890 0.24365
y 2.99296 -2.76635 0.22661
z 0.25804 0.58963 0.84767
μ [Debye] 2.31466

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.18056722 Eh
Final Single Point Energy -594.18921655
Nuclear Repulsion 772.41043848 Eh
Dispersion correction -0.008649321 Eh

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