GENERAL INFO

Title: mcpb_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377748
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H13ClO3
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 C15 1.736153
O2 C6 1.420292
O2 C8 1.346329
O3 C14 1.330302
O3 H28 0.969565
O4 C14 1.210035
C5 H17 1.092110
C5 C6 1.511656
C5 H16 1.090557
C5 C7 1.530463
C6 H18 1.093941
C6 H19 1.094669
C7 H21 1.091484
C7 C14 1.502631
C7 H20 1.090257
C8 C9 1.404458
C8 C10 1.390236
C9 C12 1.498247
C9 C11 1.386317
C10 H22 1.081051
C10 C13 1.389898
C11 H23 1.082455
C11 C15 1.388472
C12 H26 1.091011
C12 H25 1.088396
C12 H24 1.090766
C13 H27 1.081366
C13 C15 1.379653

Solvation input

CPCM Dielectric -0.02968034Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1112.98403739 Eh
Nuclear Repulsion 1093.40798980 Eh
Electronic Energy -2206.39202718 Eh
One Electron Energy -3695.96673965 Eh
Two Electron Energy 1489.57471247 Eh
Potential Energy -2222.46928346 Eh
Kinetic Energy 1109.48524608 Eh
Virial Ratio 2.00315353
Dispersion correction -0.012847532 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.32448 -20.18919 1.13528
y -2.23063 0.83711 -1.39352
z 1.81664 -2.27107 -0.45443
μ [Debye] 4.71246

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98403739 Eh
Final Single Point Energy -1112.99688492
CPCM Dielectric -0.02968034 Eh
Nuclear Repulsion 1093.4079898 Eh
Dispersion correction -0.012847532 Eh

Report data Creative Commons License
This HTML file Creative Commons License