GENERAL INFO

Title: Pyracarbolid_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285182
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C13H16NO2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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 1.498239
C1 H18 1.093002
C1 H17 1.090217
C1 H19 1.086063
C2 C3 1.373448
C2 O7 1.312850
C3 C4 1.516668
C3 C8 1.424719
C4 C5 1.520192
C4 H21 1.092364
C4 H20 1.088814
C5 C6 1.505833
C5 H22 1.091926
C5 H23 1.089326
C6 O7 1.444781
C6 H25 1.091685
C6 H24 1.086365
C8 N10 1.326131
C8 O9 1.310890
O9 H32 0.967989
N10 C11 1.439088
N10 H26 1.004037
C11 C12 1.388913
C11 C16 1.388333
C12 C13 1.386269
C12 H27 1.082959
C13 C14 1.387131
C13 H28 1.081612
C14 C15 1.387677
C14 H29 1.081861
C15 C16 1.385663
C15 H30 1.081616
C16 H31 1.082692

Total SCF energy

Value Units
Total Energy -710.05919871 Eh
Nuclear Repulsion 1072.33680954 Eh
Electronic Energy -1782.39600825 Eh
One Electron Energy -3074.24690564 Eh
Two Electron Energy 1291.85089739 Eh
Potential Energy -1416.43706465 Eh
Kinetic Energy 706.37786594 Eh
Virial Ratio 2.00521156
Dispersion correction -0.012958365 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.65936 5.55834 -0.10102
y 0.28707 -0.05624 0.23084
z 0.49659 -0.42291 0.07368
μ [Debye] 0.66729

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -710.05919871 Eh
Final Single Point Energy -710.0743635
Nuclear Repulsion 1072.33680954 Eh
Zero point vibrational energy 0.27478726 Eh
Dispersion correction -0.012958365 Eh
Total enthalpy -709.78431304 Eh
Final Gibbs free energy -709.84003341 Eh

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