GENERAL INFO

Title: mcpb_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377755
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 1.735577
O2 C6 1.418575
O2 C8 1.347460
O3 H28 0.969612
O3 C14 1.331431
O4 C14 1.209279
C5 C7 1.528487
C5 H16 1.091368
C5 C6 1.513503
C5 H17 1.090769
C6 H18 1.096450
C6 H19 1.094457
C7 H20 1.088583
C7 H21 1.093250
C7 C14 1.502323
C8 C10 1.389674
C8 C9 1.404192
C9 C11 1.385900
C9 C12 1.498016
C10 H22 1.081208
C10 C13 1.390007
C11 H23 1.082721
C11 C15 1.388993
C12 H26 1.091321
C12 H24 1.091304
C12 H25 1.088601
C13 C15 1.379883
C13 H27 1.081312

Solvation input

CPCM Dielectric -0.03011832Eh

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 -1112.98496769 Eh
Nuclear Repulsion 1058.02125765 Eh
Electronic Energy -2171.00622534 Eh
One Electron Energy -3625.15024379 Eh
Two Electron Energy 1454.14401845 Eh
Potential Energy -2222.46362897 Eh
Kinetic Energy 1109.47866128 Eh
Virial Ratio 2.00316032
Dispersion correction -0.011489354 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.17762 -16.48358 1.69404
y 1.86677 -2.96875 -1.10198
z -12.02044 10.69153 -1.32892
μ [Debye] 6.14787

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98496769 Eh
Final Single Point Energy -1112.99645704
CPCM Dielectric -0.03011832 Eh
Nuclear Repulsion 1058.02125765 Eh
Dispersion correction -0.011489354 Eh

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