GENERAL INFO

Title: Pyracarbolid_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285181
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 1.490163
C1 H18 1.091445
C1 H19 1.087912
C1 H17 1.084888
C2 C3 1.370994
C2 O7 1.314217
C3 C4 1.518980
C3 C8 1.427350
C4 C5 1.522425
C4 H21 1.095340
C4 H20 1.091113
C5 C6 1.507625
C5 H22 1.091719
C5 H23 1.089385
C6 O7 1.442689
C6 H25 1.091478
C6 H24 1.086700
C8 O9 1.320388
C8 N10 1.316645
O9 H32 0.961816
N10 C11 1.433044
N10 H26 1.011645
C11 C12 1.386294
C11 C16 1.385420
C12 C13 1.384919
C12 H27 1.081940
C13 C14 1.387767
C13 H28 1.081781
C14 C15 1.386378
C14 H29 1.081667
C15 C16 1.385799
C15 H30 1.081610
C16 H31 1.083187

Total SCF energy

Value Units
Total Energy -710.05341674 Eh
Nuclear Repulsion 1113.78359165 Eh
Electronic Energy -1823.83700839 Eh
One Electron Energy -3156.99887043 Eh
Two Electron Energy 1333.16186205 Eh
Potential Energy -1416.43733213 Eh
Kinetic Energy 706.38391539 Eh
Virial Ratio 2.00519477
Dispersion correction -0.015111287 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.81962 3.80625 -1.01337
y -4.15667 4.85677 0.70010
z -0.53225 0.59647 0.06422
μ [Debye] 3.13497

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -710.05341674 Eh
Final Single Point Energy -710.07069151
Nuclear Repulsion 1113.78359165 Eh
Zero point vibrational energy 0.27495871 Eh
Dispersion correction -0.015111287 Eh
Total enthalpy -709.78061553 Eh
Final Gibbs free energy -709.83535689 Eh

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