GENERAL INFO

Title: Pyracarbolid_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285179
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 1.493107
C1 H17 1.089725
C1 H18 1.086626
C1 H19 1.086077
C2 C3 1.380500
C2 O7 1.311440
C3 C4 1.515217
C3 C8 1.416844
C4 C5 1.521859
C4 H21 1.094720
C4 H20 1.093572
C5 C6 1.506063
C5 H22 1.091475
C5 H23 1.089063
C6 O7 1.440832
C6 H25 1.092229
C6 H24 1.086121
C8 N10 1.327965
C8 O9 1.310934
O9 H32 0.968468
N10 C11 1.437966
N10 H26 1.006122
C11 C16 1.389181
C11 C12 1.388526
C12 C13 1.385449
C12 H27 1.082589
C13 C14 1.387786
C13 H28 1.081639
C14 C15 1.386984
C14 H29 1.081901
C15 C16 1.386439
C15 H30 1.081623
C16 H31 1.083001

Total SCF energy

Value Units
Total Energy -710.06388991 Eh
Nuclear Repulsion 1071.17210403 Eh
Electronic Energy -1781.23599394 Eh
One Electron Energy -3072.02883120 Eh
Two Electron Energy 1290.79283726 Eh
Potential Energy -1416.44597111 Eh
Kinetic Energy 706.38208120 Eh
Virial Ratio 2.00521221
Dispersion correction -0.012829203 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.28731 5.16634 -0.12096
y -2.17130 1.67458 -0.49672
z 0.72523 -0.66027 0.06496
μ [Debye] 1.30991

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -710.06388991 Eh
Nuclear Repulsion 1071.17210403 Eh
Zero point vibrational energy 0.27473343 Eh
Dispersion correction -0.012829203 Eh

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