GENERAL INFO

Title: /housane_references REF15_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479102
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C7H10BrFO2
Calculation type: Single point
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Br1 C2 1.963109
C2 C10 1.523191
C2 C3 1.518240
C2 H12 1.085108
C3 H13 1.086823
C3 H14 1.093559
C3 C4 1.551161
C4 C5 1.507352
C4 H15 1.089551
C4 C9 1.541807
C5 O6 1.332152
C5 O8 1.206035
O6 C7 1.432549
C7 H16 1.088634
C7 H17 1.085199
C7 H18 1.088526
C9 H19 1.088479
C9 H20 1.088269
C9 C10 1.521733
C10 H21 1.087768
C10 F11 1.400982

Solvation input

CPCM Dielectric -0.01472151384463Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Br 2.2200
C 2.0400
O 1.8240
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -3097.38188905895140 Eh
Nuclear Repulsion 940.78978652254659 Eh
Electronic Energy -4038.15695675093912 Eh
One Electron Energy -6169.05489880601726 Eh
Two Electron Energy 2130.89794205507815 Eh
Potential Energy -6187.53598205327398 Eh
Kinetic Energy 3090.15409299432304 Eh
Virial Ratio 2.00233897593684

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 31.569137410 -31.102700320 0.466437090
y -4.066917668 4.188238901 0.121321233
z 14.633752363 -15.582295609 -0.948543246
μ [Debye] 2.704378337

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3097.38188906 Eh
Dispersion correction -0.0007254 Eh
Final Single Point Energy -3097.38261446 Eh
CPCM Dielectric -0.01472151 Eh
Nuclear Repulsion 940.78978652 Eh

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