GENERAL INFO

Title: cyprodinil_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396249
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 C10 1.334925
N1 C7 1.320996
N2 C10 1.324393
N2 C9 1.329778
N3 C12 1.390646
N3 H27 1.006947
N3 C10 1.362527
C4 C7 1.474797
C4 H18 1.083337
C4 C5 1.506540
C4 C6 1.506357
C5 H19 1.081685
C5 H20 1.081898
C5 C6 1.483939
C6 H22 1.081670
C6 H21 1.081895
C7 C8 1.394350
C8 C9 1.383870
C8 H23 1.080661
C9 C11 1.495209
C11 H26 1.090886
C11 H25 1.088319
C11 H24 1.089669
C12 C14 1.395747
C12 C13 1.398804
C13 C15 1.381914
C13 H28 1.084521
C14 C16 1.386816
C14 H29 1.077213
C15 H30 1.082180
C15 C17 1.387291
C16 H31 1.082479
C16 C17 1.385332
C17 H32 1.081424

Total SCF energy

Value Units
Total Energy -706.82939588 Eh
Nuclear Repulsion 1107.84239106 Eh
Electronic Energy -1814.67178695 Eh
One Electron Energy -3154.26636819 Eh
Two Electron Energy 1339.59458124 Eh
Potential Energy -1410.51800994 Eh
Kinetic Energy 703.68861406 Eh
Virial Ratio 2.00446331
Dispersion correction -0.011111631 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.25615 5.46282 -0.79332
y -1.30758 1.06796 -0.23962
z 0.01524 -0.01050 0.00474
μ [Debye] 2.10647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -706.82939588 Eh
Final Single Point Energy -706.84050752
Nuclear Repulsion 1107.84239106 Eh
Dispersion correction -0.011111631 Eh

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