GENERAL INFO

Title: chloranocryl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402929
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 1.721209
Cl2 C11 1.720998
O3 C8 1.222121
N4 C5 1.394234
N4 C8 1.357771
N4 H15 1.009278
C5 C6 1.395370
C5 C7 1.395594
C6 H16 1.082749
C6 C9 1.381866
C7 C10 1.384345
C7 H17 1.075696
C8 C12 1.496451
C9 C11 1.389663
C10 C11 1.384097
C10 H18 1.081261
C12 C14 1.331878
C12 C13 1.499047
C13 H19 1.092307
C13 H20 1.088200
C13 H21 1.092257
C14 H22 1.081904
C14 H23 1.081145

Solvation input

CPCM Dielectric -0.02559061Eh

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 -1436.93249324 Eh
Nuclear Repulsion 1015.89943332 Eh
Electronic Energy -2452.83192656 Eh
One Electron Energy -3989.55365990 Eh
Two Electron Energy 1536.72173333 Eh
Potential Energy -2870.30340007 Eh
Kinetic Energy 1433.37090683 Eh
Virial Ratio 2.00248476
Dispersion correction -0.008583160 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.20476 31.73017 -1.47459
y -2.33211 0.52540 -1.80672
z -0.29008 0.60477 0.31469
μ [Debye] 5.98142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.93249324 Eh
Final Single Point Energy -1436.9410764
CPCM Dielectric -0.02559061 Eh
Nuclear Repulsion 1015.89943332 Eh
Dispersion correction -0.008583160 Eh

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