GENERAL INFO

Title: /bare_ions Phenacetin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200838
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C10H14NO2
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
O1 C10 1.432786
O1 C5 1.328465
O2 C12 1.292848
O2 H27 0.972626
N3 C4 1.443051
N3 C12 1.302755
N3 H20 1.009938
C4 C6 1.394006
C4 C7 1.385546
C5 C8 1.402488
C5 C9 1.397881
C6 C8 1.374331
C6 H14 1.083021
C7 C9 1.384334
C7 H15 1.083199
C8 H16 1.081220
C9 H17 1.079422
C10 C11 1.507265
C10 H18 1.093911
C10 H19 1.093757
C11 H23 1.089530
C11 H22 1.089020
C11 H21 1.088973
C12 C13 1.478169
C13 H25 1.090225
C13 H26 1.090188
C13 H24 1.086367

Total SCF energy

Value Units
Total Energy -594.52977939 Eh
Nuclear Repulsion 774.12141555 Eh
Electronic Energy -1368.65119494 Eh
One Electron Energy -2326.99253795 Eh
Two Electron Energy 958.34134301 Eh
Potential Energy -1186.46228123 Eh
Kinetic Energy 591.93250184 Eh
Virial Ratio 2.00438779
Dispersion correction -0.009167723 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.40736 -7.48991 -3.08255
y -2.56510 2.08756 -0.47754
z -0.30058 -0.12772 -0.42830
μ [Debye] 8.00306

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.52977939 Eh
Final Single Point Energy -594.53895591
Nuclear Repulsion 774.12141555 Eh
Zero point vibrational energy 0.23122461 Eh
Dispersion correction -0.009167723 Eh

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