GENERAL INFO

Title: chloranocryl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402927
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 1.722649
Cl2 C11 1.721059
O3 C8 1.222573
N4 C5 1.393729
N4 H15 1.009176
N4 C8 1.357342
C5 C6 1.393097
C5 C7 1.396918
C6 C9 1.386997
C6 H16 1.076388
C7 C10 1.379175
C7 H17 1.082594
C8 C12 1.496224
C9 C11 1.387070
C10 C11 1.387087
C10 H18 1.080982
C12 C13 1.499188
C12 C14 1.331840
C13 H21 1.088231
C13 H20 1.092262
C13 H19 1.092367
C14 H22 1.081916
C14 H23 1.081127

Solvation input

CPCM Dielectric -0.02727766Eh

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 -1436.93293637 Eh
Nuclear Repulsion 1020.74984147 Eh
Electronic Energy -2457.68277785 Eh
One Electron Energy -3999.55976955 Eh
Two Electron Energy 1541.87699171 Eh
Potential Energy -2870.30416824 Eh
Kinetic Energy 1433.37123186 Eh
Virial Ratio 2.00248484
Dispersion correction -0.008612025 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.83386 31.70258 -2.13128
y 7.54211 -4.83527 2.70684
z 0.83055 -0.54477 0.28578
μ [Debye] 8.78706

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.93293637 Eh
Final Single Point Energy -1436.9415484
CPCM Dielectric -0.02727766 Eh
Nuclear Repulsion 1020.74984147 Eh
Dispersion correction -0.008612025 Eh

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