GENERAL INFO

Title: Dinotefuran_S_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352904
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14N4O3
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
O1 C12 1.421201
O1 C10 1.405878
O2 N7 1.232518
O3 N7 1.202785
N4 C13 1.345911
N4 H24 1.004020
N4 C11 1.448252
N5 C14 1.436729
N5 H25 1.012221
N5 C13 1.336857
N6 N7 1.342401
N6 C13 1.326012
C8 C10 1.527668
C8 C11 1.529657
C8 H15 1.094242
C8 C9 1.527858
C9 H17 1.088738
C9 C12 1.527848
C9 H16 1.092492
C10 H18 1.098870
C10 H19 1.094687
C11 H20 1.093129
C11 H21 1.087933
C12 H22 1.093604
C12 H23 1.093476
C14 H28 1.093127
C14 H26 1.086082
C14 H27 1.093741

Total SCF energy

Value Units
Total Energy -719.82188104 Eh
Nuclear Repulsion 981.24126313 Eh
Electronic Energy -1701.06314417 Eh
One Electron Energy -2928.25951697 Eh
Two Electron Energy 1227.19637280 Eh
Potential Energy -1436.76989209 Eh
Kinetic Energy 716.94801105 Eh
Virial Ratio 2.00400848
Dispersion correction -0.011619128 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.22394 11.04075 -1.18319
y -5.87958 3.49939 -2.38019
z -8.17846 5.96725 -2.21121
μ [Debye] 8.78841

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.82188104 Eh
Final Single Point Energy -719.83350017
Nuclear Repulsion 981.24126313 Eh
Dispersion correction -0.011619128 Eh

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