GENERAL INFO

Title: /housane_references REF17_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479106
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C7H9FO2
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
F1 C2 1.388554
C2 H11 1.089596
C2 C3 1.542445
C2 C10 1.516755
C3 H12 1.087968
C3 H13 1.089148
C3 C4 1.526210
C4 C5 1.470468
C4 C9 1.500655
C4 C10 1.533215
C5 O8 1.209973
C5 O6 1.332110
O6 C7 1.432179
C7 H15 1.088565
C7 H16 1.088590
C7 H14 1.085157
C9 H18 1.084015
C9 C10 1.482188
C9 H17 1.080954
C10 H19 1.080561

Solvation input

CPCM Dielectric -0.01321013459417Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -522.45961602600369 Eh
Nuclear Repulsion 549.22350147336840 Eh
Electronic Energy -1071.66989729335160 Eh
One Electron Energy -1802.84612443677520 Eh
Two Electron Energy 731.17622714342360 Eh
Potential Energy -1042.96106440400968 Eh
Kinetic Energy 520.50144837800599 Eh
Virial Ratio 2.00376207915290

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 5.050044789 -5.006106991 0.043937797
y 2.507176595 -2.377195715 0.129980880
z 2.786371352 -1.733651958 1.052719394
μ [Debye] 2.698431562

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -522.45961603 Eh
Dispersion correction -0.00056264 Eh
Final Single Point Energy -522.46017867 Eh
CPCM Dielectric -0.01321013 Eh
Nuclear Repulsion 549.22350147 Eh

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