GENERAL INFO

Title: Xylylcarb_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414215
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 C7 1.380454
O1 C12 1.355607
O2 C12 1.211120
N3 C13 1.442597
N3 C12 1.335734
N3 H23 1.007580
C4 C6 1.390886
C4 C10 1.498661
C4 C5 1.402455
C5 C8 1.391240
C5 C11 1.499069
C6 H14 1.083969
C6 C7 1.384236
C7 C9 1.381608
C8 C9 1.387529
C8 H15 1.083530
C9 H16 1.082830
C10 H19 1.092183
C10 H18 1.089335
C10 H17 1.092364
C11 H20 1.092348
C11 H21 1.089528
C11 H22 1.092402
C13 H26 1.091960
C13 H24 1.089238
C13 H25 1.086957

Solvation input

CPCM Dielectric -0.02423877Eh

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 -594.19759498 Eh
Nuclear Repulsion 773.71764065 Eh
Electronic Energy -1367.91523564 Eh
One Electron Energy -2342.15357722 Eh
Two Electron Energy 974.23834159 Eh
Potential Energy -1185.78893800 Eh
Kinetic Energy 591.59134302 Eh
Virial Ratio 2.00440549
Dispersion correction -0.008770620 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.52171 6.83522 0.31351
y 3.12234 -3.09494 0.02740
z -0.23141 1.48636 1.25495
μ [Debye] 3.28861

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.19759498 Eh
Final Single Point Energy -594.2063656
CPCM Dielectric -0.02423877 Eh
Nuclear Repulsion 773.71764065 Eh
Dispersion correction -0.008770620 Eh

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