GENERAL INFO

Title: Fenuron_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285321
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H13N2O
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 1.462727
C1 H15 1.091465
C1 H14 1.088200
C1 H13 1.087620
N2 C3 1.463804
N2 C4 1.317906
C3 H18 1.089278
C3 H16 1.088221
C3 H17 1.084557
C4 N6 1.324500
C4 O5 1.319270
O5 H25 0.961611
N6 C7 1.436573
N6 H19 1.009354
C7 C12 1.386121
C7 C8 1.385442
C8 C9 1.385719
C8 H20 1.082854
C9 C10 1.387250
C9 H21 1.081670
C10 C11 1.386980
C10 H22 1.081711
C11 C12 1.385981
C11 H23 1.081758
C12 H24 1.083243

Total SCF energy

Value Units
Total Energy -535.34054682 Eh
Nuclear Repulsion 704.88121547 Eh
Electronic Energy -1240.22176230 Eh
One Electron Energy -2108.49427376 Eh
Two Electron Energy 868.27251146 Eh
Potential Energy -1067.89058145 Eh
Kinetic Energy 532.55003463 Eh
Virial Ratio 2.00523991
Dispersion correction -0.009720902 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.13316 2.05271 -2.08045
y 6.15931 -5.87290 0.28640
z -2.46830 2.08478 -0.38352
μ [Debye] 5.42623

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -535.34054682 Eh
Final Single Point Energy -535.35203877
Nuclear Repulsion 704.88121547 Eh
Zero point vibrational energy 0.21642181 Eh
Dispersion correction -0.009720902 Eh
Total enthalpy -535.12306117 Eh
Final Gibbs free energy -535.1722057 Eh

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