GENERAL INFO

Title: chloranocryl_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402930
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl2NO
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 C9 1.721036
Cl2 C11 1.721222
O3 C8 1.221373
N4 C5 1.393412
N4 C8 1.357264
N4 H15 1.009246
C5 C6 1.395136
C5 C7 1.395039
C6 H16 1.082583
C6 C9 1.381495
C7 C10 1.384624
C7 H17 1.076202
C8 C12 1.493559
C9 C11 1.389827
C10 C11 1.384295
C10 H18 1.081235
C12 C13 1.495849
C12 C14 1.331780
C13 H19 1.090421
C13 H21 1.091406
C13 H20 1.088377
C14 H23 1.082498
C14 H22 1.082213

Solvation input

CPCM Dielectric -0.02455487Eh

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 -1436.93230518 Eh
Nuclear Repulsion 1013.93248782 Eh
Electronic Energy -2450.86479299 Eh
One Electron Energy -3985.60199822 Eh
Two Electron Energy 1534.73720522 Eh
Potential Energy -2870.30686583 Eh
Kinetic Energy 1433.37456065 Eh
Virial Ratio 2.00248208
Dispersion correction -0.008641295 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.51574 33.10700 -1.40874
y -0.15104 -1.55946 -1.71050
z 0.21830 -0.32311 -0.10481
μ [Debye] 5.63876

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.93230518 Eh
Final Single Point Energy -1436.94094647
CPCM Dielectric -0.02455487 Eh
Nuclear Repulsion 1013.93248782 Eh
Dispersion correction -0.008641295 Eh

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