GENERAL INFO

Title: Xylylcarb_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414213
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 1.356691
O1 C7 1.386163
O2 C12 1.215116
N3 C12 1.333125
N3 H23 1.007658
N3 C13 1.444385
C4 C6 1.389716
C4 C10 1.498429
C4 C5 1.403966
C5 C8 1.390063
C5 C11 1.498721
C6 H14 1.084097
C6 C7 1.385474
C7 C9 1.379793
C8 C9 1.389299
C8 H15 1.083256
C9 H16 1.082380
C10 H18 1.088924
C10 H17 1.091977
C10 H19 1.091856
C11 H20 1.092059
C11 H22 1.088980
C11 H21 1.092061
C13 H25 1.085527
C13 H26 1.087962
C13 H24 1.090291

Solvation input

CPCM Dielectric -0.02991112Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -594.19369178 Eh
Nuclear Repulsion 775.22011299 Eh
Electronic Energy -1369.41380477 Eh
One Electron Energy -2345.31854882 Eh
Two Electron Energy 975.90474405 Eh
Potential Energy -1185.77671594 Eh
Kinetic Energy 591.58302416 Eh
Virial Ratio 2.00441302
Dispersion correction -0.008806690 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.06799 6.46571 0.39772
y 4.27116 -4.44023 -0.16907
z -0.55652 1.78407 1.22755
μ [Debye] 3.30791

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.19369178 Eh
Final Single Point Energy -594.20249847
CPCM Dielectric -0.02991112 Eh
Nuclear Repulsion 775.22011299 Eh
Dispersion correction -0.008806690 Eh

Report data Creative Commons License
This HTML file Creative Commons License