GENERAL INFO

Title: ofurace_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379942
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H16ClNO3
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
Cl1 C18 1.773314
O2 C8 1.441773
O2 C10 1.331541
O3 C10 1.200007
O4 C13 1.214188
N5 C6 1.448964
N5 C13 1.357520
N5 C9 1.428704
C6 C7 1.520486
C6 C10 1.521056
C6 H20 1.096985
C7 H21 1.087448
C7 H22 1.090890
C7 C8 1.519378
C8 H23 1.086766
C8 H24 1.090455
C9 C12 1.399874
C9 C11 1.398099
C11 C16 1.500153
C11 C14 1.392653
C12 C17 1.498834
C12 C15 1.390258
C13 C18 1.520208
C14 C19 1.383324
C14 H25 1.083133
C15 H26 1.082709
C15 C19 1.386424
C16 H27 1.091228
C16 H28 1.090291
C16 H29 1.087565
C17 H32 1.088789
C17 H30 1.091839
C17 H31 1.088580
C18 H34 1.089011
C18 H33 1.089796
C19 H35 1.082089

Solvation input

CPCM Dielectric -0.04805011Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1283.88237688 Eh
Nuclear Repulsion 1654.75193436 Eh
Electronic Energy -2938.63431124 Eh
One Electron Energy -5044.89444582 Eh
Two Electron Energy 2106.26013458 Eh
Potential Energy -2563.54880281 Eh
Kinetic Energy 1279.66642593 Eh
Virial Ratio 2.00329457
Dispersion correction -0.020814313 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.88462 2.88043 -2.00419
y 20.93078 -16.52294 4.40783
z -4.69795 4.79629 0.09834
μ [Debye] 12.31013

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1283.88237688 Eh
Final Single Point Energy -1283.90319119
CPCM Dielectric -0.04805011 Eh
Nuclear Repulsion 1654.75193436 Eh
Dispersion correction -0.020814313 Eh

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