GENERAL INFO

Title: Isoprocarb_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285284
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H16NO2
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 N2 1.462289
C1 H17 1.087850
C1 H16 1.087520
C1 H15 1.085033
N2 C3 1.302031
N2 H18 1.007554
C3 O4 1.296768
C3 O5 1.293168
O4 H30 0.971561
O5 C6 1.430900
C6 C11 1.387074
C6 C7 1.384277
C7 C8 1.382142
C7 H19 1.082239
C8 C9 1.388951
C8 H20 1.081187
C9 C10 1.383112
C9 H21 1.081796
C10 C11 1.396579
C10 H22 1.082476
C11 C12 1.515837
C12 C14 1.530925
C12 C13 1.530086
C12 H23 1.092904
C13 H25 1.091558
C13 H24 1.090453
C13 H26 1.089730
C14 H27 1.090738
C14 H29 1.090004
C14 H28 1.089839

Total SCF energy

Value Units
Total Energy -633.84774678 Eh
Nuclear Repulsion 927.63095547 Eh
Electronic Energy -1561.47870225 Eh
One Electron Energy -2684.32744620 Eh
Two Electron Energy 1122.84874394 Eh
Potential Energy -1264.40803815 Eh
Kinetic Energy 630.56029137 Eh
Virial Ratio 2.00521355
Dispersion correction -0.012906618 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.08319 3.11407 2.03088
y -10.10606 10.40614 0.30008
z -1.85059 2.12733 0.27673
μ [Debye] 5.26533

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.84774678 Eh
Final Single Point Energy -633.86235309
Nuclear Repulsion 927.63095547 Eh
Zero point vibrational energy 0.25968839 Eh
Dispersion correction -0.012906618 Eh
Total enthalpy -633.58707375 Eh
Final Gibbs free energy -633.64292472 Eh

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