GENERAL INFO

Title: Pyracarbolid_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285180
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C13H16NO2
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

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 1.498530
C1 H18 1.092725
C1 H19 1.087948
C1 H17 1.085924
C2 C3 1.371729
C2 O7 1.313442
C3 C4 1.516979
C3 C8 1.431951
C4 C5 1.522224
C4 H21 1.091586
C4 H20 1.089906
C5 C6 1.507030
C5 H22 1.091789
C5 H23 1.089457
C6 O7 1.444895
C6 H25 1.091379
C6 H24 1.086628
C8 O9 1.319477
C8 N10 1.314450
O9 H32 0.961133
N10 C11 1.434342
N10 H26 1.011151
C11 C12 1.385732
C11 C16 1.385170
C12 C13 1.385426
C12 H27 1.082630
C13 C14 1.387358
C13 H28 1.081766
C14 C15 1.387313
C14 H29 1.081812
C15 C16 1.385475
C15 H30 1.081645
C16 H31 1.082832

Total SCF energy

Value Units
Total Energy -710.05508855 Eh
Nuclear Repulsion 1102.53322409 Eh
Electronic Energy -1812.58831264 Eh
One Electron Energy -3134.62634289 Eh
Two Electron Energy 1322.03803025 Eh
Potential Energy -1416.43591501 Eh
Kinetic Energy 706.38082646 Eh
Virial Ratio 2.00520153
Dispersion correction -0.014417435 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.66605 -2.91745 0.74860
y -5.17807 5.59701 0.41893
z -0.42480 0.01574 -0.40906
μ [Debye] 2.41570

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -710.05508855 Eh
Nuclear Repulsion 1102.53322409 Eh
Zero point vibrational energy 0.27495409 Eh
Dispersion correction -0.014417435 Eh

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