GENERAL INFO

Title: Xylylcarb_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414214
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 1.356306
O1 C7 1.381173
O2 C12 1.211819
N3 C12 1.335602
N3 H23 1.008194
N3 C13 1.441248
C4 C10 1.499016
C4 C6 1.390666
C4 C5 1.403336
C5 C8 1.390793
C5 C11 1.499084
C6 H14 1.084162
C6 C7 1.384630
C7 C9 1.380627
C8 C9 1.388030
C8 H15 1.083570
C9 H16 1.082921
C10 H18 1.092257
C10 H19 1.089258
C10 H17 1.092328
C11 H20 1.092269
C11 H22 1.089443
C11 H21 1.092459
C13 H25 1.085868
C13 H26 1.090178
C13 H24 1.090313

Solvation input

CPCM Dielectric -0.02388978Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -594.19690621 Eh
Nuclear Repulsion 774.44692520 Eh
Electronic Energy -1368.64383142 Eh
One Electron Energy -2343.65022474 Eh
Two Electron Energy 975.00639332 Eh
Potential Energy -1185.78814574 Eh
Kinetic Energy 591.59123953 Eh
Virial Ratio 2.00440451
Dispersion correction -0.008740941 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.24938 6.61774 0.36836
y 3.34447 -3.32506 0.01942
z 0.95508 -2.10326 -1.14818
μ [Debye] 3.06534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.19690621 Eh
Final Single Point Energy -594.20564715
CPCM Dielectric -0.02388978 Eh
Nuclear Repulsion 774.4469252 Eh
Dispersion correction -0.008740941 Eh

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