GENERAL INFO

Title: SP_constrB6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484670
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H15O
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.420939
C1 O27 1.306831
C1 C6 1.421854
C2 C3 1.354929
C2 H7 1.082597
C3 H8 1.084656
C3 C4 1.437853
C4 C11 1.369151
C4 C5 1.433232
C5 H9 1.082556
C5 C6 1.359864
C6 H10 1.080641
C11 H12 1.088972
C11 C26 1.478935
H13 C26 1.094391
H14 C26 1.089293
C15 C17 1.391275
C15 C26 1.523179
C15 C16 1.391909
C16 C18 1.388265
C16 H19 1.086235
C17 C20 1.388147
C17 H21 1.085264
C18 H23 1.083874
C18 C22 1.390057
C20 H24 1.083780
C20 C22 1.388682
C22 H25 1.083782
O27 C28 1.445044
C28 H29 1.090678
C28 H31 1.086073
C28 H30 1.090680

Total SCF energy

Value Units
Total Energy -656.05588308544179 Eh
Nuclear Repulsion 966.17195443369826 Eh
Electronic Energy -1622.22784029237027 Eh
One Electron Energy -2786.36297005265851 Eh
Two Electron Energy 1164.13512976028824 Eh
Potential Energy -1309.17330045926701 Eh
Kinetic Energy 653.11741737382522 Eh
Virial Ratio 2.00449913849095

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.888995459 2.154029344 0.265033885
y -0.829523122 -1.382016033 -2.211539155
z -2.654173197 2.228551501 -0.425621696
μ [Debye] 5.763945055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -656.05588309 Eh
Dispersion correction -0.06819202 Eh
Final Single Point Energy -656.12407511 Eh
Nuclear Repulsion 966.17195443 Eh

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