GENERAL INFO

Title: mcpb_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377770
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 1.735962
O2 C6 1.418572
O2 C8 1.347557
O3 H28 0.968069
O3 C14 1.329590
O4 C14 1.206583
C5 H17 1.091134
C5 C6 1.512340
C5 H16 1.091473
C5 C7 1.527885
C6 H18 1.095516
C6 H19 1.096344
C7 H21 1.094194
C7 C14 1.502760
C7 H20 1.090156
C8 C9 1.404584
C8 C10 1.390464
C9 C12 1.498096
C9 C11 1.385827
C10 C13 1.389520
C10 H22 1.081202
C11 H23 1.082616
C11 C15 1.388175
C12 H24 1.090559
C12 H26 1.088892
C12 H25 1.091001
C13 H27 1.081354
C13 C15 1.379551

Solvation input

CPCM Dielectric -0.02433699Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1112.99157820 Eh
Nuclear Repulsion 1088.21907533 Eh
Electronic Energy -2201.21065353 Eh
One Electron Energy -3685.62176725 Eh
Two Electron Energy 1484.41111372 Eh
Potential Energy -2222.48667170 Eh
Kinetic Energy 1109.49509350 Eh
Virial Ratio 2.00315142
Dispersion correction -0.012754583 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.98556 -20.17095 1.81461
y -2.38394 1.42250 -0.96144
z 1.44248 -0.60247 0.84001
μ [Debye] 5.63958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.9915782 Eh
Final Single Point Energy -1113.00433278
CPCM Dielectric -0.02433699 Eh
Nuclear Repulsion 1088.21907533 Eh
Dispersion correction -0.012754583 Eh

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