Title: cyprodinil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396252
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H15N3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C7 1.331143
N1 C10 1.321406
N2 C9 1.319338
N2 C10 1.338737
N3 C12 1.389961
N3 C10 1.362291
N3 H27 1.007135
C4 C7 1.474535
C4 H18 1.083321
C4 C5 1.506404
C4 C6 1.506420
C5 H20 1.081907
C5 C6 1.484753
C5 H19 1.081893
C6 H22 1.081894
C6 H21 1.081906
C7 C8 1.384429
C8 H23 1.081188
C8 C9 1.393686
C9 C11 1.496613
C11 H25 1.086900
C11 H24 1.090831
C11 H26 1.090849
C12 C13 1.399222
C12 C14 1.395786
C13 C15 1.381675
C13 H28 1.084421
C14 H29 1.076918
C14 C16 1.387046
C15 H30 1.082111
C15 C17 1.387505
C16 C17 1.385140
C16 H31 1.082471
C17 H32 1.081361

Total SCF energy

Value Units
Total Energy -706.82896887 Eh
Nuclear Repulsion 1121.77638832 Eh
Electronic Energy -1828.60535718 Eh
One Electron Energy -3182.10191668 Eh
Two Electron Energy 1353.49655950 Eh
Potential Energy -1410.51737105 Eh
Kinetic Energy 703.68840218 Eh
Virial Ratio 2.00446301
Dispersion correction -0.011806053 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -4.97220 4.23015 -0.74205
y -4.54884 4.48428 -0.06456
z 0.00103 -0.00108 -0.00005
μ [Debye] 1.89327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -706.82896887 Eh
Final Single Point Energy -706.84077492
Nuclear Repulsion 1121.77638832 Eh
Dispersion correction -0.011806053 Eh

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