GENERAL INFO

Title: mcpb_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377751
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 1.735805
O2 C6 1.418646
O2 C8 1.349481
O3 C14 1.330121
O3 H28 0.969608
O4 C14 1.209167
C5 H16 1.092349
C5 H17 1.091508
C5 C7 1.531470
C5 C6 1.513765
C6 H18 1.095497
C6 H19 1.095514
C7 H21 1.089696
C7 H20 1.092157
C7 C14 1.500455
C8 C10 1.389765
C8 C9 1.403851
C9 C11 1.386081
C9 C12 1.497842
C10 C13 1.389911
C10 H22 1.081158
C11 H23 1.082551
C11 C15 1.388656
C12 H25 1.091232
C12 H24 1.091225
C12 H26 1.088706
C13 C15 1.379770
C13 H27 1.081262

Solvation input

CPCM Dielectric -0.03062665Eh

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 -1112.98501966 Eh
Nuclear Repulsion 1016.28359951 Eh
Electronic Energy -2129.26861917 Eh
One Electron Energy -3541.18714221 Eh
Two Electron Energy 1411.91852304 Eh
Potential Energy -2222.46093388 Eh
Kinetic Energy 1109.47591422 Eh
Virial Ratio 2.00316285
Dispersion correction -0.010418343 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.29252 -16.57509 0.71743
y 5.69339 -5.48702 0.20637
z -3.36027 2.26271 -1.09756
μ [Debye] 3.37393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98501966 Eh
Final Single Point Energy -1112.995438
CPCM Dielectric -0.03062665 Eh
Nuclear Repulsion 1016.28359951 Eh
Dispersion correction -0.010418343 Eh

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