GENERAL INFO

Title: Xylylcarb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414216
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 1.356011
O1 C7 1.380695
O2 C12 1.211219
N3 C12 1.335964
N3 H23 1.007628
N3 C13 1.442521
C4 C6 1.389584
C4 C10 1.498898
C4 C5 1.403897
C5 C8 1.389844
C5 C11 1.499135
C6 H14 1.084210
C6 C7 1.386052
C7 C9 1.380335
C8 C9 1.388749
C8 H15 1.083512
C9 H16 1.082725
C10 H18 1.089261
C10 H17 1.092280
C10 H19 1.092158
C11 H20 1.092316
C11 H22 1.089303
C11 H21 1.092303
C13 H25 1.087072
C13 H26 1.088257
C13 H24 1.091829

Solvation input

CPCM Dielectric -0.02403470Eh

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 -594.19747333 Eh
Nuclear Repulsion 774.86499106 Eh
Electronic Energy -1369.06246439 Eh
One Electron Energy -2344.46533170 Eh
Two Electron Energy 975.40286731 Eh
Potential Energy -1185.78691886 Eh
Kinetic Energy 591.58944553 Eh
Virial Ratio 2.00440851
Dispersion correction -0.008785187 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.08478 6.46816 0.38338
y 4.06874 -4.32907 -0.26033
z -0.37549 1.50106 1.12557
μ [Debye] 3.09396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.19747333 Eh
Final Single Point Energy -594.20625852
CPCM Dielectric -0.0240347 Eh
Nuclear Repulsion 774.86499106 Eh
Dispersion correction -0.008785187 Eh

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