GENERAL INFO

Title: Pirimicarb_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285193
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H19N4O2
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 1.453839
C1 H18 1.091213
C1 H19 1.090412
C1 H20 1.084705
N2 C3 1.452288
N2 C4 1.334374
C3 H21 1.091584
C3 H23 1.090340
C3 H22 1.083280
C4 O6 1.402346
C4 O5 1.203412
O6 C7 1.342514
C7 C13 1.419655
C7 N8 1.306454
N8 C9 1.328051
C9 N10 1.359148
C9 N15 1.329104
N10 C11 1.366959
N10 H36 1.006936
C11 C12 1.491927
C11 C13 1.363761
C12 H26 1.090992
C12 H25 1.088878
C12 H24 1.088811
C13 C14 1.498152
C14 H27 1.090167
C14 H28 1.088368
C14 H29 1.088231
N15 C16 1.459858
N15 C17 1.453154
C16 H31 1.089694
C16 H32 1.089615
C16 H30 1.083418
C17 H35 1.093383
C17 H33 1.092843
C17 H34 1.085372

Total SCF energy

Value Units
Total Energy -799.97141530 Eh
Nuclear Repulsion 1286.34165597 Eh
Electronic Energy -2086.31307127 Eh
One Electron Energy -3623.04546088 Eh
Two Electron Energy 1536.73238961 Eh
Potential Energy -1595.82678570 Eh
Kinetic Energy 795.85537040 Eh
Virial Ratio 2.00517185
Dispersion correction -0.014728268 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.72472 0.81479 2.53950
y 1.82813 -1.29850 0.52963
z -1.53848 0.90583 -0.63265
μ [Debye] 6.78704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -799.9714153 Eh
Final Single Point Energy -799.98840728
Nuclear Repulsion 1286.34165597 Eh
Zero point vibrational energy 0.30877831 Eh
Dispersion correction -0.014728268 Eh
Total enthalpy -799.65917535 Eh
Final Gibbs free energy -799.72530255 Eh

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