GENERAL INFO

Title: 2a_S0_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478879
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C13H14O2
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
O1 C2 1.211061
C2 O3 1.334961
C2 C5 1.469755
O3 C4 1.430984
C4 H17 1.088737
C4 H16 1.085321
C4 H18 1.088677
C5 C6 1.494154
C5 C15 1.520156
C5 C7 1.562469
C6 H19 1.084784
C6 H20 1.080976
C6 C7 1.488709
C7 C8 1.480868
C7 C14 1.529880
C8 C13 1.396140
C8 C9 1.399270
C9 H21 1.081401
C9 C10 1.386968
C10 H22 1.082893
C10 C11 1.390888
C11 C12 1.387735
C11 H23 1.082488
C12 H24 1.082825
C12 C13 1.389908
C13 H25 1.082153
C14 H27 1.086977
C14 H26 1.090241
C14 C15 1.552067
C15 H29 1.086422
C15 H28 1.090095

Solvation input

CPCM Dielectric -0.01331013354965Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -654.26340600775484 Eh
Nuclear Repulsion 976.84493160125521 Eh
Electronic Energy -1631.09502687085387 Eh
One Electron Energy -2826.02119642746629 Eh
Two Electron Energy 1194.92616955661242 Eh
Potential Energy -1305.81604543189019 Eh
Kinetic Energy 651.55263942413535 Eh
Virial Ratio 2.00416047210862

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.526591394 0.288819642 -0.237771752
y -2.568116511 1.779146985 -0.788969526
z -2.710799326 1.983498593 -0.727300733
μ [Debye] 2.793636835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.26340601 Eh
Dispersion correction -0.00147198 Eh
Final Single Point Energy -654.26487799 Eh
CPCM Dielectric -0.01331013 Eh
Nuclear Repulsion 976.8449316 Eh

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